REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3op2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKITEVKAH ALSTPIPERX RVESGAGLKL NRQXILVEVR TDEGVTGVGS DATA SEQUENCE PSGPYDLAVL KRAIEDVIGP QLIGEDPANI NYLWHKVFHG EVSRXXXXXS DATA SEQUENCE VGIAAXSGVD IALWDLKGRA XNQPIYQLLG GKFHTRGVRA YASSIYWDLT DATA SEQUENCE PDQAADELAG WVEQGFTAAK LKVGRAPRKD AANLRAXRQR VGADVEILVD DATA SEQUENCE ANQSLGRHDA LAXLRILDEA GCYWFEEPLS IDDIEGHRIL RAQGTPVRIA DATA SEQUENCE TGENLYTRNA FNDYIRNDAI DVLQADASRA GGITEALAIS ASAASAHLAW DATA SEQUENCE NPHTFNDIIT VAANLHLVAA SPHPAXFEWD ITHNDLXTRL ASYDLKLENG DATA SEQUENCE LVQPPQGPGL GFEIDWDFVA AHAWKGEPAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 L N 1.348 122.563 121.223 -0.014 0.000 2.416 3 L HA 0.598 4.938 4.340 -0.001 0.000 0.262 3 L C -0.044 176.823 176.870 -0.005 0.000 1.093 3 L CA -0.606 54.228 54.840 -0.009 0.000 0.801 3 L CB 0.795 42.848 42.059 -0.010 0.000 1.191 3 L HN 0.522 nan 8.230 nan 0.000 0.459 4 K N 1.652 122.051 120.400 -0.001 0.000 2.427 4 K HA 0.519 4.838 4.320 -0.001 0.000 0.252 4 K C -1.100 175.504 176.600 0.007 0.000 0.931 4 K CA -0.666 55.624 56.287 0.004 0.000 0.793 4 K CB 2.500 35.002 32.500 0.004 0.000 1.211 4 K HN 0.374 nan 8.250 nan 0.000 0.426 5 I N 2.344 122.921 120.570 0.012 0.000 2.556 5 I HA -0.068 4.101 4.170 -0.001 0.000 0.284 5 I C 1.478 177.601 176.117 0.011 0.000 1.114 5 I CA 0.473 61.781 61.300 0.013 0.000 1.418 5 I CB 0.919 38.930 38.000 0.017 0.000 1.394 5 I HN 0.839 nan 8.210 nan 0.000 0.552 6 T N 0.988 115.547 114.554 0.009 0.000 2.978 6 T HA 0.304 4.653 4.350 -0.001 0.000 0.248 6 T C 0.479 175.182 174.700 0.005 0.000 1.018 6 T CA -0.096 62.008 62.100 0.006 0.000 1.026 6 T CB 0.319 69.188 68.868 0.003 0.000 1.032 6 T HN 0.572 nan 8.240 nan 0.000 0.485 7 E N 0.204 120.409 120.200 0.008 0.000 2.343 7 E HA 0.594 4.943 4.350 -0.001 0.000 0.278 7 E C -1.990 174.616 176.600 0.011 0.000 0.910 7 E CA -0.858 55.546 56.400 0.006 0.000 0.757 7 E CB 3.266 32.969 29.700 0.004 0.000 1.218 7 E HN -0.011 nan 8.360 nan 0.000 0.435 8 V N 2.973 122.889 119.914 0.003 0.000 2.419 8 V HA 0.332 4.452 4.120 -0.001 0.000 0.287 8 V C -0.572 175.512 176.094 -0.017 0.000 1.017 8 V CA -0.760 61.543 62.300 0.005 0.000 0.844 8 V CB 1.260 33.086 31.823 0.004 0.000 1.011 8 V HN 0.521 nan 8.190 nan 0.000 0.429 9 K N 2.800 123.180 120.400 -0.033 0.000 2.156 9 K HA 0.907 5.227 4.320 -0.001 0.000 0.250 9 K C -0.363 176.150 176.600 -0.145 0.000 0.955 9 K CA -0.678 55.531 56.287 -0.130 0.000 0.855 9 K CB 2.506 34.858 32.500 -0.247 0.000 1.101 9 K HN 0.695 nan 8.250 nan 0.000 0.434 10 A N 2.553 125.261 122.820 -0.186 0.000 2.545 10 A HA 0.264 4.583 4.320 -0.001 0.000 0.300 10 A C -1.141 176.388 177.584 -0.093 0.000 1.252 10 A CA -0.788 51.197 52.037 -0.087 0.000 0.753 10 A CB 0.180 19.171 19.000 -0.016 0.000 1.144 10 A HN 0.687 nan 8.150 nan 0.000 0.457 11 H N 2.150 121.305 119.070 0.142 0.000 2.944 11 H HA 0.332 4.887 4.556 -0.001 0.000 0.278 11 H C 0.648 176.058 175.328 0.137 0.000 1.083 11 H CA 0.512 56.657 56.048 0.163 0.000 1.479 11 H CB 1.006 30.896 29.762 0.214 0.000 1.486 11 H HN 0.720 nan 8.280 nan 0.000 0.493 12 A N 5.807 128.770 122.820 0.238 0.000 2.362 12 A HA 0.445 4.764 4.320 -0.001 0.000 0.276 12 A C 0.091 177.811 177.584 0.226 0.000 1.153 12 A CA -0.430 51.706 52.037 0.167 0.000 0.813 12 A CB 0.109 19.226 19.000 0.196 0.000 1.081 12 A HN 0.667 nan 8.150 nan 0.000 0.507 13 L N 1.918 123.222 121.223 0.134 0.000 2.381 13 L HA 0.728 5.068 4.340 -0.001 0.000 0.268 13 L C 0.103 177.045 176.870 0.121 0.000 0.997 13 L CA -0.492 54.443 54.840 0.158 0.000 0.818 13 L CB 2.322 44.467 42.059 0.144 0.000 1.310 13 L HN 0.642 nan 8.230 nan 0.000 0.416 14 S N 0.843 116.650 115.700 0.177 0.000 2.614 14 S HA 0.694 5.163 4.470 -0.001 0.000 0.275 14 S C -0.842 173.864 174.600 0.176 0.000 1.161 14 S CA -0.440 57.867 58.200 0.178 0.000 0.969 14 S CB 1.589 64.978 63.200 0.316 0.000 1.059 14 S HN 0.705 nan 8.310 nan 0.000 0.482 15 T N 2.776 117.414 114.554 0.140 0.000 2.848 15 T HA 0.709 5.059 4.350 -0.001 0.000 0.285 15 T C -3.155 171.629 174.700 0.140 0.000 0.995 15 T CA -2.057 60.133 62.100 0.150 0.000 0.970 15 T CB 1.632 70.549 68.868 0.080 0.000 0.976 15 T HN 0.400 nan 8.240 nan 0.000 0.441 16 P HA 0.325 nan 4.420 nan 0.000 0.271 16 P C -0.428 176.941 177.300 0.116 0.000 1.216 16 P CA -0.489 62.680 63.100 0.115 0.000 0.771 16 P CB 0.711 32.470 31.700 0.099 0.000 0.864 17 I N 6.208 126.832 120.570 0.090 0.000 2.379 17 I HA 0.097 4.266 4.170 -0.001 0.000 0.290 17 I C -0.585 175.544 176.117 0.021 0.000 1.063 17 I CA -1.800 59.543 61.300 0.072 0.000 1.351 17 I CB 1.102 39.138 38.000 0.059 0.000 1.410 17 I HN 0.317 nan 8.210 nan 0.000 0.505 18 P HA -0.104 nan 4.420 nan 0.000 0.216 18 P C 0.035 177.293 177.300 -0.070 0.000 1.153 18 P CA 1.029 64.097 63.100 -0.054 0.000 0.844 18 P CB 0.005 31.641 31.700 -0.107 0.000 0.787 19 E N 1.198 121.332 120.200 -0.109 0.000 2.390 19 E HA 0.108 4.457 4.350 -0.001 0.000 0.261 19 E C 0.265 176.833 176.600 -0.054 0.000 1.076 19 E CA -0.381 55.966 56.400 -0.088 0.000 0.905 19 E CB 1.430 31.064 29.700 -0.111 0.000 0.984 19 E HN 0.106 nan 8.360 nan 0.000 0.427 23 V N 2.925 122.869 119.914 0.051 0.000 3.096 23 V HA -0.023 4.096 4.120 -0.001 0.000 0.306 23 V C 1.505 177.683 176.094 0.141 0.000 1.088 23 V CA 0.302 62.653 62.300 0.084 0.000 1.129 23 V CB 1.293 33.163 31.823 0.078 0.000 1.014 23 V HN 0.851 nan 8.190 nan 0.000 0.486 24 E N 1.461 121.792 120.200 0.217 0.000 2.114 24 E HA -0.156 4.194 4.350 -0.001 0.000 0.199 24 E C 0.567 177.354 176.600 0.312 0.000 1.008 24 E CA 1.723 58.355 56.400 0.388 0.000 0.810 24 E CB 0.012 30.004 29.700 0.488 0.000 0.739 24 E HN 0.823 nan 8.360 nan 0.000 0.456 25 S N -1.992 113.821 115.700 0.188 0.000 2.562 25 S HA 0.565 5.034 4.470 -0.001 0.000 0.274 25 S C -0.246 174.409 174.600 0.091 0.000 1.160 25 S CA -0.416 57.865 58.200 0.134 0.000 0.933 25 S CB 1.929 65.195 63.200 0.110 0.000 1.100 25 S HN 0.319 nan 8.310 nan 0.000 0.468 26 G N 1.105 109.950 108.800 0.076 0.000 2.743 26 G HA2 0.455 4.414 3.960 -0.001 0.000 0.192 26 G HA3 0.455 4.414 3.960 -0.001 0.000 0.192 26 G C 0.366 175.298 174.900 0.054 0.000 1.077 26 G CA -0.193 44.941 45.100 0.058 0.000 0.956 26 G HN 2.195 nan 8.290 nan 0.000 0.556 27 A N -0.649 122.202 122.820 0.051 0.000 1.600 27 A HA 0.403 4.722 4.320 -0.001 0.000 0.269 27 A C 1.548 179.155 177.584 0.039 0.000 1.116 27 A CA 2.003 54.065 52.037 0.042 0.000 1.028 27 A CB -0.698 18.324 19.000 0.036 0.000 1.026 27 A HN 2.446 nan 8.150 nan 0.000 0.277 28 G N 0.465 109.290 108.800 0.041 0.000 2.703 28 G HA2 0.550 4.509 3.960 -0.001 0.000 0.294 28 G HA3 0.550 4.509 3.960 -0.001 0.000 0.294 28 G C -1.121 173.801 174.900 0.036 0.000 1.451 28 G CA -0.963 44.160 45.100 0.038 0.000 0.869 28 G HN 0.411 nan 8.290 nan 0.000 0.516 29 L N 0.334 121.577 121.223 0.032 0.000 2.343 29 L HA 0.493 4.832 4.340 -0.001 0.000 0.275 29 L C 0.516 177.406 176.870 0.034 0.000 1.056 29 L CA -0.765 54.091 54.840 0.027 0.000 0.804 29 L CB 1.335 43.406 42.059 0.021 0.000 1.203 29 L HN 0.542 nan 8.230 nan 0.000 0.440 30 K N 2.766 123.184 120.400 0.030 0.000 2.315 30 K HA 0.245 4.564 4.320 -0.001 0.000 0.291 30 K C 0.896 177.521 176.600 0.043 0.000 1.074 30 K CA -0.028 56.283 56.287 0.039 0.000 0.936 30 K CB 0.738 33.261 32.500 0.037 0.000 1.049 30 K HN 0.465 nan 8.250 nan 0.000 0.471 31 L N 1.721 122.976 121.223 0.054 0.000 2.200 31 L HA 0.061 4.400 4.340 -0.001 0.000 0.200 31 L C 0.435 177.349 176.870 0.073 0.000 1.072 31 L CA 0.578 55.453 54.840 0.060 0.000 0.787 31 L CB 0.098 42.197 42.059 0.067 0.000 0.957 31 L HN 0.581 nan 8.230 nan 0.000 0.459 32 N N -0.143 118.606 118.700 0.082 0.000 2.277 32 N HA 0.331 5.071 4.740 -0.001 0.000 0.286 32 N C -1.109 174.449 175.510 0.079 0.000 1.140 32 N CA -0.603 52.504 53.050 0.094 0.000 0.799 32 N CB 2.180 40.739 38.487 0.120 0.000 1.596 32 N HN -0.009 nan 8.380 nan 0.000 0.473 33 R N 1.377 121.925 120.500 0.080 0.000 2.297 33 R HA 0.373 4.713 4.340 -0.001 0.000 0.308 33 R C -0.049 176.278 176.300 0.045 0.000 1.029 33 R CA -0.254 55.880 56.100 0.056 0.000 0.929 33 R CB 1.261 31.589 30.300 0.046 0.000 1.046 33 R HN 0.512 nan 8.270 nan 0.000 0.461 37 L N 7.538 128.872 121.223 0.186 0.000 2.259 37 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 37 L C -0.341 176.701 176.870 0.286 0.000 1.051 37 L CA -0.176 54.799 54.840 0.225 0.000 0.824 37 L CB 1.139 43.334 42.059 0.227 0.000 1.206 37 L HN 0.321 nan 8.230 nan 0.000 0.429 38 V N 4.736 124.773 119.914 0.204 0.000 2.637 38 V HA 0.232 4.351 4.120 -0.001 0.000 0.296 38 V C 0.328 176.569 176.094 0.245 0.000 1.046 38 V CA -0.311 62.093 62.300 0.174 0.000 1.066 38 V CB 1.101 32.999 31.823 0.125 0.000 0.968 38 V HN 0.780 nan 8.190 nan 0.000 0.483 39 E N 3.416 123.748 120.200 0.220 0.000 2.244 39 E HA 0.497 4.846 4.350 -0.001 0.000 0.260 39 E C -1.725 174.960 176.600 0.140 0.000 0.884 39 E CA -0.495 56.060 56.400 0.259 0.000 0.777 39 E CB 2.034 31.988 29.700 0.422 0.000 1.197 39 E HN 0.486 nan 8.360 nan 0.000 0.416 40 V N 5.270 125.257 119.914 0.123 0.000 2.370 40 V HA 0.464 4.584 4.120 -0.001 0.000 0.279 40 V C 0.164 176.297 176.094 0.065 0.000 1.029 40 V CA -0.544 61.802 62.300 0.076 0.000 0.870 40 V CB 1.257 33.118 31.823 0.064 0.000 0.984 40 V HN 0.615 nan 8.190 nan 0.000 0.451 41 R N 2.443 122.968 120.500 0.042 0.000 2.787 41 R HA 0.799 5.139 4.340 -0.001 0.000 0.271 41 R C -0.199 176.111 176.300 0.017 0.000 0.993 41 R CA -0.610 55.506 56.100 0.027 0.000 0.993 41 R CB 2.228 32.537 30.300 0.014 0.000 1.155 41 R HN 0.820 nan 8.270 nan 0.000 0.486 42 T N -3.001 111.560 114.554 0.010 0.000 2.916 42 T HA 0.113 4.463 4.350 -0.001 0.000 0.292 42 T C 0.703 175.404 174.700 0.001 0.000 1.064 42 T CA -0.877 61.226 62.100 0.006 0.000 1.011 42 T CB 1.576 70.446 68.868 0.004 0.000 1.152 42 T HN 0.642 nan 8.240 nan 0.000 0.510 43 D N 0.564 120.964 120.400 0.000 0.000 2.182 43 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 43 D C 1.052 177.351 176.300 -0.003 0.000 0.986 43 D CA 1.292 55.291 54.000 -0.002 0.000 0.847 43 D CB -0.301 40.498 40.800 -0.002 0.000 0.942 43 D HN 0.830 nan 8.370 nan 0.000 0.467 44 E N -0.619 119.579 120.200 -0.003 0.000 2.437 44 E HA 0.319 4.668 4.350 -0.001 0.000 0.189 44 E C 0.854 177.452 176.600 -0.002 0.000 1.054 44 E CA 0.211 56.609 56.400 -0.003 0.000 0.874 44 E CB 0.156 29.854 29.700 -0.004 0.000 1.011 44 E HN 0.459 nan 8.360 nan 0.000 0.474 45 G N 0.999 109.798 108.800 -0.003 0.000 2.147 45 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 45 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 45 G C 0.220 175.122 174.900 0.003 0.000 1.005 45 G CA 0.111 45.208 45.100 -0.004 0.000 0.713 45 G HN 0.174 nan 8.290 nan 0.000 0.515 46 V N 1.189 121.106 119.914 0.006 0.000 2.406 46 V HA 0.617 4.736 4.120 -0.001 0.000 0.272 46 V C 0.650 176.758 176.094 0.023 0.000 1.043 46 V CA 0.179 62.487 62.300 0.013 0.000 0.915 46 V CB 1.461 33.287 31.823 0.005 0.000 0.988 46 V HN 0.309 nan 8.190 nan 0.000 0.466 47 T N 3.770 118.348 114.554 0.040 0.000 2.856 47 T HA 0.713 5.063 4.350 -0.001 0.000 0.283 47 T C 0.267 175.019 174.700 0.086 0.000 1.008 47 T CA -0.391 61.749 62.100 0.067 0.000 0.997 47 T CB 1.772 70.689 68.868 0.082 0.000 0.992 47 T HN 0.933 nan 8.240 nan 0.000 0.454 48 G N 0.909 109.767 108.800 0.098 0.000 2.482 48 G HA2 0.693 4.652 3.960 -0.001 0.000 0.317 48 G HA3 0.693 4.652 3.960 -0.001 0.000 0.317 48 G C -0.739 174.253 174.900 0.152 0.000 1.241 48 G CA -0.766 44.395 45.100 0.102 0.000 0.967 48 G HN 0.844 nan 8.290 nan 0.000 0.482 49 V N -0.499 119.506 119.914 0.152 0.000 2.864 49 V HA 1.059 5.178 4.120 -0.001 0.000 0.314 49 V C 0.249 176.434 176.094 0.152 0.000 1.073 49 V CA -0.197 62.215 62.300 0.186 0.000 0.956 49 V CB 1.545 33.495 31.823 0.212 0.000 1.023 49 V HN 1.384 nan 8.190 nan 0.000 0.435 50 G N 0.681 109.579 108.800 0.163 0.000 2.708 50 G HA2 0.701 4.661 3.960 -0.001 0.000 0.289 50 G HA3 0.701 4.661 3.960 -0.001 0.000 0.289 50 G C -1.304 173.686 174.900 0.149 0.000 1.416 50 G CA -0.216 44.976 45.100 0.153 0.000 0.829 50 G HN 1.419 nan 8.290 nan 0.000 0.480 51 S N -0.084 115.702 115.700 0.145 0.000 2.619 51 S HA 0.671 5.140 4.470 -0.001 0.000 0.280 51 S C -2.577 172.111 174.600 0.146 0.000 1.150 51 S CA -1.197 57.084 58.200 0.135 0.000 0.978 51 S CB 2.662 65.934 63.200 0.120 0.000 1.041 51 S HN 0.374 nan 8.310 nan 0.000 0.485 52 P HA 0.220 nan 4.420 nan 0.000 0.249 52 P C 0.439 177.894 177.300 0.258 0.000 1.544 52 P CA 0.223 63.423 63.100 0.166 0.000 0.932 52 P CB -0.213 31.553 31.700 0.111 0.000 1.524 53 S N -1.354 114.481 115.700 0.224 0.000 3.387 53 S HA 0.019 4.489 4.470 -0.001 0.000 0.633 53 S C 0.352 175.065 174.600 0.189 0.000 2.641 53 S CA 0.892 59.228 58.200 0.228 0.000 2.931 53 S CB -1.416 61.969 63.200 0.308 0.000 0.327 53 S HN 0.759 nan 8.310 nan 0.000 1.716 54 G N 0.165 108.947 108.800 -0.031 0.000 2.320 54 G HA2 0.447 4.406 3.960 -0.001 0.000 0.297 54 G HA3 0.447 4.406 3.960 -0.001 0.000 0.297 54 G C -3.565 171.079 174.900 -0.426 0.000 1.344 54 G CA -0.074 44.773 45.100 -0.422 0.000 0.851 54 G HN 0.841 nan 8.290 nan 0.000 0.567 55 P HA 0.521 nan 4.420 nan 0.000 0.282 55 P C -1.552 175.425 177.300 -0.537 0.000 1.274 55 P CA 0.181 63.075 63.100 -0.344 0.000 0.770 55 P CB 0.376 31.983 31.700 -0.155 0.000 0.867 56 Y N -0.639 119.648 120.300 -0.021 0.000 2.609 56 Y HA 0.244 4.794 4.550 -0.001 0.000 0.342 56 Y C 0.640 176.490 175.900 -0.084 0.000 1.058 56 Y CA -1.232 56.843 58.100 -0.043 0.000 1.055 56 Y CB 0.935 39.367 38.460 -0.048 0.000 1.292 56 Y HN 0.331 nan 8.280 nan 0.000 0.476 57 D N 1.911 122.369 120.400 0.097 0.000 2.412 57 D HA 0.015 4.654 4.640 -0.001 0.000 0.257 57 D C 0.857 177.091 176.300 -0.110 0.000 1.217 57 D CA 0.475 54.468 54.000 -0.011 0.000 0.897 57 D CB 0.881 41.699 40.800 0.031 0.000 1.132 57 D HN 0.660 nan 8.370 nan 0.000 0.493 58 L N 3.914 124.925 121.223 -0.354 0.000 2.083 58 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 58 L C 2.570 179.254 176.870 -0.310 0.000 1.083 58 L CA 1.207 55.723 54.840 -0.541 0.000 0.752 58 L CB -0.297 40.973 42.059 -1.315 0.000 0.899 58 L HN 0.493 nan 8.230 nan 0.000 0.433 59 A N -0.374 122.361 122.820 -0.143 0.000 1.898 59 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 59 A C 2.326 179.941 177.584 0.051 0.000 1.181 59 A CA 1.502 53.618 52.037 0.132 0.000 0.620 59 A CB -0.751 18.430 19.000 0.300 0.000 0.819 59 A HN 0.167 nan 8.150 nan 0.000 0.442 60 V N 0.177 120.100 119.914 0.015 0.000 2.287 60 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 60 V C 2.589 178.664 176.094 -0.033 0.000 1.053 60 V CA 2.155 64.449 62.300 -0.009 0.000 1.027 60 V CB -0.773 31.037 31.823 -0.022 0.000 0.646 60 V HN 0.569 nan 8.190 nan 0.000 0.447 61 L N -0.482 120.715 121.223 -0.043 0.000 2.056 61 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 61 L C 2.604 179.458 176.870 -0.026 0.000 1.078 61 L CA 1.865 56.677 54.840 -0.046 0.000 0.749 61 L CB -0.578 41.462 42.059 -0.031 0.000 0.901 61 L HN 0.303 nan 8.230 nan 0.000 0.433 62 K N 0.288 120.682 120.400 -0.010 0.000 2.063 62 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 62 K C 2.338 178.944 176.600 0.009 0.000 1.048 62 K CA 1.559 57.854 56.287 0.013 0.000 0.928 62 K CB 0.029 32.563 32.500 0.057 0.000 0.713 62 K HN -0.020 nan 8.250 nan 0.000 0.442 63 R N 0.706 121.214 120.500 0.013 0.000 2.073 63 R HA -0.056 4.283 4.340 -0.001 0.000 0.234 63 R C 1.970 178.258 176.300 -0.019 0.000 1.134 63 R CA 1.931 58.033 56.100 0.004 0.000 0.952 63 R CB -0.865 29.441 30.300 0.010 0.000 0.850 63 R HN 0.280 nan 8.270 nan 0.000 0.433 64 A N 0.299 123.098 122.820 -0.034 0.000 1.902 64 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 64 A C 2.325 179.880 177.584 -0.049 0.000 1.181 64 A CA 1.749 53.754 52.037 -0.054 0.000 0.623 64 A CB -0.605 18.349 19.000 -0.077 0.000 0.818 64 A HN 0.384 nan 8.150 nan 0.000 0.443 65 I N -0.605 119.943 120.570 -0.036 0.000 2.163 65 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 65 I C 2.510 178.612 176.117 -0.024 0.000 1.081 65 I CA 1.634 62.918 61.300 -0.027 0.000 1.353 65 I CB -0.344 37.649 38.000 -0.011 0.000 1.054 65 I HN 0.384 nan 8.210 nan 0.000 0.407 66 E N 0.182 120.370 120.200 -0.020 0.000 2.158 66 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 66 E C 0.970 177.559 176.600 -0.018 0.000 0.982 66 E CA 0.928 57.317 56.400 -0.018 0.000 0.823 66 E CB 0.111 29.802 29.700 -0.016 0.000 0.766 66 E HN 0.488 nan 8.360 nan 0.000 0.468 67 D N -0.589 119.799 120.400 -0.020 0.000 2.449 67 D HA 0.048 4.688 4.640 -0.001 0.000 0.210 67 D C 1.486 177.769 176.300 -0.029 0.000 1.094 67 D CA 0.284 54.273 54.000 -0.019 0.000 0.846 67 D CB 1.294 42.086 40.800 -0.013 0.000 1.003 67 D HN 0.007 nan 8.370 nan 0.000 0.504 68 V N 0.401 120.292 119.914 -0.039 0.000 2.854 68 V HA 0.112 4.231 4.120 -0.001 0.000 0.236 68 V C 2.271 178.330 176.094 -0.059 0.000 1.157 68 V CA 0.181 62.449 62.300 -0.053 0.000 1.187 68 V CB 0.489 32.272 31.823 -0.066 0.000 0.949 68 V HN 0.003 nan 8.190 nan 0.000 0.488 69 I N 1.118 121.652 120.570 -0.060 0.000 2.277 69 I HA 0.001 4.170 4.170 -0.001 0.000 0.243 69 I C 2.660 178.752 176.117 -0.042 0.000 1.094 69 I CA 1.519 62.781 61.300 -0.063 0.000 1.393 69 I CB -0.880 37.080 38.000 -0.066 0.000 1.078 69 I HN 0.404 nan 8.210 nan 0.000 0.417 70 G N 2.311 111.093 108.800 -0.030 0.000 2.529 70 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 70 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 70 G C -0.623 174.268 174.900 -0.014 0.000 1.177 70 G CA 1.015 46.105 45.100 -0.017 0.000 0.773 70 G HN 0.294 nan 8.290 nan 0.000 0.573 71 P HA -0.068 nan 4.420 nan 0.000 0.219 71 P C 1.728 179.023 177.300 -0.010 0.000 1.146 71 P CA 1.163 64.256 63.100 -0.012 0.000 0.808 71 P CB -0.032 31.659 31.700 -0.016 0.000 0.779 72 Q N -1.789 118.000 119.800 -0.019 0.000 2.435 72 Q HA 0.020 4.360 4.340 -0.001 0.000 0.207 72 Q C 1.100 177.098 176.000 -0.002 0.000 0.956 72 Q CA 0.597 56.389 55.803 -0.017 0.000 0.917 72 Q CB -0.119 28.594 28.738 -0.042 0.000 0.997 72 Q HN 0.229 nan 8.270 nan 0.000 0.497 73 L N -0.362 120.862 121.223 0.001 0.000 2.575 73 L HA 0.128 4.467 4.340 -0.001 0.000 0.228 73 L C 0.352 177.235 176.870 0.022 0.000 1.075 73 L CA 0.242 55.092 54.840 0.015 0.000 0.867 73 L CB 0.330 42.394 42.059 0.009 0.000 1.097 73 L HN 0.120 nan 8.230 nan 0.000 0.485 74 I N 1.079 121.657 120.570 0.014 0.000 2.741 74 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 74 I C 1.598 177.726 176.117 0.019 0.000 1.192 74 I CA 1.187 62.495 61.300 0.013 0.000 1.426 74 I CB -0.596 37.408 38.000 0.007 0.000 1.367 74 I HN 0.507 nan 8.210 nan 0.000 0.563 75 G N 5.209 114.020 108.800 0.018 0.000 2.241 75 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 75 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 75 G C 0.343 175.259 174.900 0.027 0.000 0.998 75 G CA -0.381 44.731 45.100 0.019 0.000 0.621 75 G HN 0.558 nan 8.290 nan 0.000 0.519 76 E N 1.196 121.420 120.200 0.040 0.000 2.373 76 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 76 E C -0.411 176.213 176.600 0.041 0.000 1.073 76 E CA -0.476 55.960 56.400 0.060 0.000 0.894 76 E CB 0.942 30.701 29.700 0.099 0.000 1.008 76 E HN 0.270 nan 8.360 nan 0.000 0.420 77 D N 2.874 123.297 120.400 0.038 0.000 2.358 77 D HA 0.033 4.673 4.640 -0.001 0.000 0.258 77 D C -1.537 174.777 176.300 0.023 0.000 1.223 77 D CA -1.858 52.151 54.000 0.016 0.000 0.886 77 D CB 0.943 41.739 40.800 -0.005 0.000 1.120 77 D HN 0.052 nan 8.370 nan 0.000 0.482 78 P HA -0.052 nan 4.420 nan 0.000 0.225 78 P C 0.950 178.217 177.300 -0.054 0.000 1.156 78 P CA 0.460 63.552 63.100 -0.014 0.000 0.787 78 P CB 0.202 31.890 31.700 -0.019 0.000 0.802 79 A N 0.581 123.368 122.820 -0.055 0.000 2.019 79 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 79 A C 1.424 178.953 177.584 -0.092 0.000 1.164 79 A CA 1.091 53.075 52.037 -0.089 0.000 0.644 79 A CB -1.096 17.865 19.000 -0.066 0.000 0.805 79 A HN 0.161 nan 8.150 nan 0.000 0.449 80 N N 0.757 119.442 118.700 -0.026 0.000 3.303 80 N HA 0.251 4.990 4.740 -0.001 0.000 0.304 80 N C 0.714 176.266 175.510 0.070 0.000 1.302 80 N CA 0.016 53.086 53.050 0.033 0.000 1.213 80 N CB 0.238 38.782 38.487 0.095 0.000 1.481 80 N HN 0.511 nan 8.380 nan 0.000 0.546 81 I N -0.053 120.482 120.570 -0.058 0.000 2.208 81 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 81 I C 1.791 177.978 176.117 0.117 0.000 1.097 81 I CA 0.869 62.137 61.300 -0.054 0.000 1.363 81 I CB -0.053 37.738 38.000 -0.350 0.000 1.051 81 I HN 0.247 nan 8.210 nan 0.000 0.413 82 N N 0.525 119.296 118.700 0.119 0.000 2.084 82 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 82 N C 1.894 177.631 175.510 0.377 0.000 1.030 82 N CA 1.590 54.781 53.050 0.236 0.000 0.849 82 N CB -0.561 38.016 38.487 0.149 0.000 1.012 82 N HN 0.408 nan 8.380 nan 0.000 0.423 83 Y N 1.820 122.223 120.300 0.172 0.000 2.145 83 Y HA -0.063 4.487 4.550 -0.001 0.000 0.286 83 Y C 2.267 178.300 175.900 0.221 0.000 1.145 83 Y CA 1.264 59.468 58.100 0.172 0.000 1.148 83 Y CB -0.507 38.002 38.460 0.082 0.000 0.981 83 Y HN -0.039 nan 8.280 nan 0.000 0.507 84 L N -1.528 119.738 121.223 0.071 0.000 2.056 84 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 84 L C 2.337 179.215 176.870 0.014 0.000 1.078 84 L CA 1.633 56.444 54.840 -0.047 0.000 0.749 84 L CB -0.853 41.243 42.059 0.062 0.000 0.901 84 L HN 0.442 nan 8.230 nan 0.000 0.433 85 W N 0.431 121.712 121.300 -0.032 0.000 2.321 85 W HA -0.244 4.415 4.660 -0.000 0.000 0.306 85 W C 2.743 179.191 176.519 -0.119 0.000 1.217 85 W CA 1.815 59.114 57.345 -0.076 0.000 1.257 85 W CB -0.083 29.319 29.460 -0.098 0.000 1.145 85 W HN 0.187 nan 8.180 nan 0.000 0.509 86 H N -0.617 118.669 119.070 0.360 0.000 2.482 86 H HA -0.046 4.509 4.556 -0.001 0.000 0.286 86 H C 2.080 177.481 175.328 0.122 0.000 1.017 86 H CA 1.464 57.733 56.048 0.367 0.000 1.322 86 H CB -0.265 29.735 29.762 0.396 0.000 1.426 86 H HN 0.246 nan 8.280 nan 0.000 0.546 87 K N 1.233 121.594 120.400 -0.065 0.000 2.057 87 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 87 K C 2.059 178.598 176.600 -0.102 0.000 1.049 87 K CA 1.193 57.369 56.287 -0.186 0.000 0.931 87 K CB 0.097 32.331 32.500 -0.443 0.000 0.714 87 K HN -0.025 nan 8.250 nan 0.000 0.440 88 V N 0.776 120.604 119.914 -0.144 0.000 2.283 88 V HA -0.198 3.922 4.120 -0.001 0.000 0.243 88 V C 2.063 178.019 176.094 -0.231 0.000 1.039 88 V CA 1.825 64.014 62.300 -0.184 0.000 1.016 88 V CB -0.567 31.119 31.823 -0.228 0.000 0.650 88 V HN 0.335 nan 8.190 nan 0.000 0.449 89 F N 0.218 119.861 119.950 -0.513 0.000 2.171 89 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 89 F C 2.426 177.919 175.800 -0.512 0.000 1.090 89 F CA 1.939 59.533 58.000 -0.676 0.000 1.293 89 F CB -0.152 38.153 39.000 -1.158 0.000 1.013 89 F HN 0.286 nan 8.300 nan 0.000 0.486 90 H N -1.506 117.555 119.070 -0.015 0.000 2.595 90 H HA 0.261 4.817 4.556 -0.001 0.000 0.265 90 H C 2.306 177.588 175.328 -0.075 0.000 0.953 90 H CA 0.780 56.816 56.048 -0.019 0.000 1.197 90 H CB -0.277 29.580 29.762 0.157 0.000 1.438 90 H HN 0.414 nan 8.280 nan 0.000 0.531 91 G N 0.596 109.393 108.800 -0.005 0.000 2.417 91 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.212 91 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.212 91 G C 1.543 176.391 174.900 -0.086 0.000 1.187 91 G CA 0.929 46.008 45.100 -0.034 0.000 0.804 91 G HN 0.321 nan 8.290 nan 0.000 0.534 92 E N -0.884 119.230 120.200 -0.143 0.000 3.161 92 E HA 0.093 4.442 4.350 -0.001 0.000 0.197 92 E C 1.988 178.462 176.600 -0.210 0.000 1.204 92 E CA 0.140 56.450 56.400 -0.150 0.000 1.180 92 E CB -0.461 29.168 29.700 -0.118 0.000 2.346 92 E HN -0.078 nan 8.360 nan 0.000 0.537 93 V N 1.835 121.606 119.914 -0.239 0.000 3.244 93 V HA -0.161 3.958 4.120 -0.001 0.000 0.273 93 V C 2.045 177.932 176.094 -0.345 0.000 1.180 93 V CA 1.593 63.740 62.300 -0.255 0.000 1.182 93 V CB -0.984 30.698 31.823 -0.235 0.000 0.796 93 V HN 0.270 nan 8.190 nan 0.000 0.543 94 S N -0.362 115.073 115.700 -0.440 0.000 2.325 94 S HA 0.027 4.497 4.470 -0.001 0.000 0.213 94 S C 1.205 175.627 174.600 -0.296 0.000 1.031 94 S CA 1.014 58.902 58.200 -0.520 0.000 0.984 94 S CB 0.160 63.002 63.200 -0.596 0.000 0.939 94 S HN 0.633 nan 8.310 nan 0.000 0.438 102 V N 1.373 120.998 119.914 -0.481 0.000 3.129 102 V HA 0.242 4.361 4.120 -0.001 0.000 0.259 102 V C 2.052 177.955 176.094 -0.319 0.000 1.116 102 V CA 2.230 64.240 62.300 -0.484 0.000 1.127 102 V CB -0.667 30.935 31.823 -0.369 0.000 0.742 102 V HN 1.004 nan 8.190 nan 0.000 0.474 103 G N 0.154 108.801 108.800 -0.255 0.000 2.395 103 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.214 103 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.214 103 G C 1.365 176.164 174.900 -0.168 0.000 1.177 103 G CA 0.832 45.814 45.100 -0.197 0.000 0.794 103 G HN 0.406 nan 8.290 nan 0.000 0.532 104 I N 2.185 122.667 120.570 -0.145 0.000 2.286 104 I HA -0.078 4.091 4.170 -0.001 0.000 0.248 104 I C 3.203 179.292 176.117 -0.046 0.000 1.115 104 I CA 0.904 62.179 61.300 -0.041 0.000 1.392 104 I CB -1.480 36.559 38.000 0.064 0.000 1.065 104 I HN 0.238 nan 8.210 nan 0.000 0.418 105 A N 1.190 123.907 122.820 -0.172 0.000 1.883 105 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 105 A C 1.892 179.430 177.584 -0.077 0.000 1.186 105 A CA 1.316 53.261 52.037 -0.152 0.000 0.624 105 A CB -0.955 17.762 19.000 -0.471 0.000 0.822 105 A HN 0.406 nan 8.150 nan 0.000 0.444 109 G N 1.953 110.830 108.800 0.127 0.000 2.418 109 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 109 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 109 G C 1.297 176.273 174.900 0.127 0.000 1.158 109 G CA 1.554 46.731 45.100 0.127 0.000 0.771 109 G HN 0.398 nan 8.290 nan 0.000 0.545 110 V N 1.042 121.017 119.914 0.102 0.000 2.358 110 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 110 V C 2.400 178.576 176.094 0.137 0.000 1.047 110 V CA 2.276 64.632 62.300 0.094 0.000 1.035 110 V CB -0.418 31.433 31.823 0.046 0.000 0.658 110 V HN 0.500 nan 8.190 nan 0.000 0.452 111 D N 0.041 120.555 120.400 0.189 0.000 2.117 111 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 111 D C 1.993 178.502 176.300 0.348 0.000 0.987 111 D CA 1.435 55.610 54.000 0.292 0.000 0.829 111 D CB -0.145 40.904 40.800 0.415 0.000 0.961 111 D HN 0.434 nan 8.370 nan 0.000 0.460 112 I N 0.464 121.204 120.570 0.283 0.000 2.208 112 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 112 I C 2.442 178.693 176.117 0.224 0.000 1.097 112 I CA 1.081 62.537 61.300 0.259 0.000 1.363 112 I CB -0.325 37.788 38.000 0.189 0.000 1.051 112 I HN 0.098 nan 8.210 nan 0.000 0.413 113 A N 0.682 123.607 122.820 0.176 0.000 1.969 113 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 113 A C 2.277 179.928 177.584 0.111 0.000 1.169 113 A CA 1.225 53.344 52.037 0.137 0.000 0.635 113 A CB -0.659 18.418 19.000 0.127 0.000 0.810 113 A HN 0.384 nan 8.150 nan 0.000 0.445 114 L N -2.819 118.467 121.223 0.105 0.000 2.093 114 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 114 L C 2.536 179.377 176.870 -0.049 0.000 1.085 114 L CA 1.076 55.920 54.840 0.007 0.000 0.755 114 L CB -0.453 41.584 42.059 -0.037 0.000 0.904 114 L HN 0.589 nan 8.230 nan 0.000 0.435 115 W N 0.598 121.910 121.300 0.019 0.000 2.381 115 W HA -0.211 4.448 4.660 -0.001 0.000 0.301 115 W C 2.410 178.895 176.519 -0.057 0.000 1.205 115 W CA 1.374 58.709 57.345 -0.017 0.000 1.285 115 W CB -0.270 29.180 29.460 -0.018 0.000 1.133 115 W HN 0.210 nan 8.180 nan 0.000 0.521 116 D N 0.188 120.688 120.400 0.166 0.000 2.097 116 D HA -0.218 4.422 4.640 -0.001 0.000 0.195 116 D C 2.097 178.407 176.300 0.018 0.000 0.989 116 D CA 1.415 55.437 54.000 0.037 0.000 0.827 116 D CB -0.443 40.370 40.800 0.021 0.000 0.966 116 D HN 0.096 nan 8.370 nan 0.000 0.456 117 L N 0.175 121.416 121.223 0.029 0.000 2.012 117 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 117 L C 2.444 179.303 176.870 -0.019 0.000 1.073 117 L CA 1.679 56.524 54.840 0.008 0.000 0.748 117 L CB -0.341 41.722 42.059 0.006 0.000 0.891 117 L HN 0.044 nan 8.230 nan 0.000 0.431 118 K N -0.626 119.747 120.400 -0.044 0.000 2.009 118 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 118 K C 1.911 178.493 176.600 -0.030 0.000 1.049 118 K CA 1.617 57.862 56.287 -0.071 0.000 0.929 118 K CB -0.492 31.905 32.500 -0.172 0.000 0.714 118 K HN 0.463 nan 8.250 nan 0.000 0.440 119 G N 0.662 109.461 108.800 -0.002 0.000 2.422 119 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 119 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 119 G C 1.476 176.351 174.900 -0.042 0.000 1.146 119 G CA 0.652 45.737 45.100 -0.026 0.000 0.769 119 G HN 0.297 nan 8.290 nan 0.000 0.547 120 R N 0.667 121.146 120.500 -0.035 0.000 2.075 120 R HA 0.227 4.567 4.340 -0.001 0.000 0.232 120 R C 2.046 178.335 176.300 -0.017 0.000 1.126 120 R CA 0.447 56.532 56.100 -0.026 0.000 0.963 120 R CB -0.361 29.932 30.300 -0.012 0.000 0.858 120 R HN 0.378 nan 8.270 nan 0.000 0.435 124 Q N 1.164 120.928 119.800 -0.060 0.000 2.359 124 Q HA 0.492 4.831 4.340 -0.001 0.000 0.274 124 Q C -2.752 173.161 176.000 -0.145 0.000 1.074 124 Q CA -1.426 54.319 55.803 -0.097 0.000 0.810 124 Q CB 2.780 31.466 28.738 -0.086 0.000 1.342 124 Q HN 0.214 nan 8.270 nan 0.000 0.427 125 P HA 0.139 nan 4.420 nan 0.000 0.268 125 P C 0.854 177.946 177.300 -0.346 0.000 1.205 125 P CA 0.018 62.942 63.100 -0.293 0.000 0.771 125 P CB 0.875 32.329 31.700 -0.410 0.000 0.858 126 I N 2.319 122.655 120.570 -0.389 0.000 2.185 126 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 126 I C 2.391 178.477 176.117 -0.052 0.000 1.088 126 I CA 2.017 63.170 61.300 -0.245 0.000 1.347 126 I CB -0.899 36.843 38.000 -0.430 0.000 1.041 126 I HN 0.449 nan 8.210 nan 0.000 0.415 127 Y N 0.742 121.165 120.300 0.204 0.000 2.315 127 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 127 Y C 2.350 178.309 175.900 0.099 0.000 1.154 127 Y CA 0.823 59.029 58.100 0.177 0.000 1.229 127 Y CB -1.035 37.550 38.460 0.209 0.000 0.980 127 Y HN 0.165 nan 8.280 nan 0.000 0.540 128 Q N 0.497 120.151 119.800 -0.242 0.000 2.119 128 Q HA -0.067 4.273 4.340 -0.001 0.000 0.201 128 Q C 2.214 178.219 176.000 0.008 0.000 0.972 128 Q CA 1.155 56.898 55.803 -0.099 0.000 0.847 128 Q CB -0.396 28.215 28.738 -0.213 0.000 0.903 128 Q HN 0.527 nan 8.270 nan 0.000 0.433 129 L N 0.255 121.488 121.223 0.017 0.000 2.083 129 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 129 L C 1.956 178.889 176.870 0.104 0.000 1.083 129 L CA 1.255 56.151 54.840 0.093 0.000 0.752 129 L CB -0.562 41.617 42.059 0.200 0.000 0.899 129 L HN 0.139 nan 8.230 nan 0.000 0.433 130 L N -0.565 120.704 121.223 0.076 0.000 2.682 130 L HA 0.203 4.543 4.340 -0.001 0.000 0.240 130 L C 1.295 178.206 176.870 0.069 0.000 1.178 130 L CA 0.513 55.381 54.840 0.046 0.000 0.970 130 L CB -0.993 41.068 42.059 0.004 0.000 1.179 130 L HN 0.516 nan 8.230 nan 0.000 0.435 131 G N -0.677 108.172 108.800 0.081 0.000 2.157 131 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.239 131 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.239 131 G C 0.640 175.607 174.900 0.110 0.000 0.982 131 G CA -0.051 45.097 45.100 0.080 0.000 0.650 131 G HN 0.860 nan 8.290 nan 0.000 0.527 132 G N -0.743 108.153 108.800 0.161 0.000 2.782 132 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.228 132 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.228 132 G C -0.085 174.950 174.900 0.226 0.000 1.372 132 G CA 0.149 45.391 45.100 0.236 0.000 0.862 132 G HN 0.982 nan 8.290 nan 0.000 0.547 133 K N -0.537 119.974 120.400 0.184 0.000 2.401 133 K HA 0.355 4.674 4.320 -0.001 0.000 0.278 133 K C 0.906 177.551 176.600 0.076 0.000 1.018 133 K CA 0.220 56.546 56.287 0.066 0.000 0.981 133 K CB 0.603 33.066 32.500 -0.062 0.000 0.933 133 K HN 0.455 nan 8.250 nan 0.000 0.477 134 F N 2.577 122.489 119.950 -0.063 0.000 2.274 134 F HA 0.028 4.555 4.527 -0.001 0.000 0.288 134 F C 0.916 176.579 175.800 -0.229 0.000 1.069 134 F CA 0.625 58.523 58.000 -0.170 0.000 1.343 134 F CB 0.465 39.305 39.000 -0.267 0.000 1.089 134 F HN 0.513 nan 8.300 nan 0.000 0.517 135 H N 1.930 121.072 119.070 0.120 0.000 2.923 135 H HA 0.141 4.696 4.556 -0.001 0.000 0.251 135 H C 1.520 176.788 175.328 -0.101 0.000 1.741 135 H CA 0.687 56.736 56.048 0.002 0.000 1.387 135 H CB -0.127 29.694 29.762 0.099 0.000 1.740 135 H HN 0.339 nan 8.280 nan 0.000 0.544 136 T N -0.879 113.626 114.554 -0.083 0.000 2.867 136 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 136 T C 1.889 176.548 174.700 -0.068 0.000 1.057 136 T CA 0.647 62.696 62.100 -0.085 0.000 1.136 136 T CB 0.205 69.013 68.868 -0.101 0.000 0.874 136 T HN 0.355 nan 8.240 nan 0.000 0.466 137 R N 1.267 121.736 120.500 -0.051 0.000 2.236 137 R HA 0.388 4.728 4.340 -0.001 0.000 0.208 137 R C 1.169 177.434 176.300 -0.058 0.000 1.036 137 R CA 0.496 56.566 56.100 -0.049 0.000 1.001 137 R CB -0.054 30.223 30.300 -0.039 0.000 0.896 137 R HN 0.656 nan 8.270 nan 0.000 0.464 138 G N -0.695 108.073 108.800 -0.053 0.000 2.355 138 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.619 138 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.619 138 G C -1.522 173.315 174.900 -0.105 0.000 1.337 138 G CA -1.087 43.955 45.100 -0.097 0.000 0.993 138 G HN -0.060 nan 8.290 nan 0.000 0.599 139 V N 1.301 121.105 119.914 -0.184 0.000 2.384 139 V HA 0.571 4.690 4.120 -0.001 0.000 0.287 139 V C 1.005 176.998 176.094 -0.168 0.000 1.020 139 V CA -0.732 61.416 62.300 -0.254 0.000 0.850 139 V CB 1.503 33.111 31.823 -0.359 0.000 0.987 139 V HN 0.881 nan 8.190 nan 0.000 0.436 140 R N 3.796 124.225 120.500 -0.118 0.000 2.458 140 R HA 0.455 4.795 4.340 -0.001 0.000 0.303 140 R C -0.061 176.274 176.300 0.058 0.000 1.013 140 R CA 0.127 56.202 56.100 -0.041 0.000 1.026 140 R CB 0.453 30.738 30.300 -0.026 0.000 0.948 140 R HN 0.836 nan 8.270 nan 0.000 0.417 141 A N 4.600 127.465 122.820 0.074 0.000 2.311 141 A HA 0.498 4.817 4.320 -0.001 0.000 0.334 141 A C -1.359 176.424 177.584 0.331 0.000 1.139 141 A CA -0.756 51.414 52.037 0.221 0.000 0.830 141 A CB 0.842 19.937 19.000 0.158 0.000 1.234 141 A HN 0.796 nan 8.150 nan 0.000 0.483 142 Y N -0.885 119.543 120.300 0.214 0.000 2.524 142 Y HA 0.758 5.308 4.550 -0.001 0.000 0.344 142 Y C -0.027 175.774 175.900 -0.166 0.000 1.012 142 Y CA -1.185 56.940 58.100 0.042 0.000 1.068 142 Y CB 1.341 39.705 38.460 -0.159 0.000 1.249 142 Y HN 0.798 nan 8.280 nan 0.000 0.468 143 A N 2.430 124.882 122.820 -0.614 0.000 2.354 143 A HA 0.506 4.826 4.320 -0.001 0.000 0.281 143 A C -0.177 177.100 177.584 -0.511 0.000 1.174 143 A CA -0.192 51.160 52.037 -1.141 0.000 0.828 143 A CB -0.120 17.695 19.000 -1.976 0.000 1.099 143 A HN 0.755 nan 8.150 nan 0.000 0.516 144 S N 2.171 117.630 115.700 -0.401 0.000 2.596 144 S HA 0.735 5.205 4.470 -0.001 0.000 0.318 144 S C -0.344 174.252 174.600 -0.006 0.000 1.097 144 S CA 0.071 58.226 58.200 -0.076 0.000 1.080 144 S CB 0.416 63.635 63.200 0.031 0.000 0.991 144 S HN 1.571 nan 8.310 nan 0.000 0.471 145 S N 4.143 119.886 115.700 0.071 0.000 2.596 145 S HA 0.613 5.083 4.470 -0.001 0.000 0.270 145 S C -0.874 173.815 174.600 0.147 0.000 1.155 145 S CA -0.987 57.267 58.200 0.090 0.000 0.827 145 S CB 0.539 63.831 63.200 0.154 0.000 1.130 145 S HN 0.647 nan 8.310 nan 0.000 0.467 146 I N 2.355 123.020 120.570 0.159 0.000 2.416 146 I HA 0.217 4.386 4.170 -0.001 0.000 0.288 146 I C -0.181 176.067 176.117 0.218 0.000 1.051 146 I CA -0.491 60.931 61.300 0.203 0.000 1.375 146 I CB 0.290 38.398 38.000 0.179 0.000 1.407 146 I HN 0.676 nan 8.210 nan 0.000 0.516 147 Y N 6.155 126.487 120.300 0.054 0.000 2.457 147 Y HA -0.054 4.495 4.550 -0.001 0.000 0.341 147 Y C 0.807 176.707 175.900 0.001 0.000 1.240 147 Y CA -0.588 57.491 58.100 -0.035 0.000 1.437 147 Y CB 0.655 38.993 38.460 -0.203 0.000 1.328 147 Y HN 0.661 nan 8.280 nan 0.000 0.588 148 W N 2.439 123.458 121.300 -0.468 0.000 2.443 148 W HA -0.032 4.627 4.660 -0.001 0.000 0.296 148 W C 1.495 177.928 176.519 -0.143 0.000 1.202 148 W CA 1.084 58.266 57.345 -0.271 0.000 1.312 148 W CB -0.840 28.428 29.460 -0.319 0.000 1.120 148 W HN 0.554 nan 8.180 nan 0.000 0.536 149 D N 1.570 121.585 120.400 -0.642 0.000 2.392 149 D HA -0.116 4.523 4.640 -0.001 0.000 0.228 149 D C 0.587 176.886 176.300 -0.000 0.000 1.003 149 D CA 0.538 54.434 54.000 -0.173 0.000 0.917 149 D CB -0.764 39.883 40.800 -0.256 0.000 0.890 149 D HN 0.255 nan 8.370 nan 0.000 0.532 150 L N 0.603 121.835 121.223 0.015 0.000 2.472 150 L HA 0.218 4.557 4.340 -0.001 0.000 0.260 150 L C 1.328 178.225 176.870 0.045 0.000 1.209 150 L CA -0.377 54.487 54.840 0.040 0.000 0.817 150 L CB 0.531 42.622 42.059 0.052 0.000 1.106 150 L HN 0.040 nan 8.230 nan 0.000 0.479 151 T N -2.131 112.443 114.554 0.034 0.000 2.849 151 T HA 0.240 4.589 4.350 -0.001 0.000 0.284 151 T C -1.928 172.789 174.700 0.028 0.000 1.004 151 T CA -1.702 60.416 62.100 0.030 0.000 1.021 151 T CB 1.324 70.204 68.868 0.020 0.000 1.013 151 T HN 0.327 nan 8.240 nan 0.000 0.527 152 P HA -0.110 nan 4.420 nan 0.000 0.215 152 P C 1.206 178.516 177.300 0.016 0.000 1.157 152 P CA 1.209 64.321 63.100 0.021 0.000 0.874 152 P CB 0.020 31.730 31.700 0.016 0.000 0.790 153 D N -0.936 119.471 120.400 0.011 0.000 2.144 153 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 153 D C 2.052 178.354 176.300 0.003 0.000 0.978 153 D CA 1.016 55.019 54.000 0.005 0.000 0.833 153 D CB -0.274 40.526 40.800 0.000 0.000 0.961 153 D HN 0.339 nan 8.370 nan 0.000 0.470 154 Q N 0.725 120.529 119.800 0.007 0.000 2.084 154 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 154 Q C 2.302 178.313 176.000 0.018 0.000 0.978 154 Q CA 1.351 57.158 55.803 0.006 0.000 0.844 154 Q CB -0.095 28.649 28.738 0.010 0.000 0.898 154 Q HN 0.187 nan 8.270 nan 0.000 0.426 155 A N 1.217 124.056 122.820 0.032 0.000 1.858 155 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 155 A C 2.336 179.944 177.584 0.040 0.000 1.190 155 A CA 1.736 53.802 52.037 0.048 0.000 0.617 155 A CB -1.026 18.006 19.000 0.052 0.000 0.827 155 A HN 0.412 nan 8.150 nan 0.000 0.443 156 A N -0.216 122.619 122.820 0.025 0.000 1.940 156 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 156 A C 1.787 179.373 177.584 0.004 0.000 1.176 156 A CA 2.117 54.164 52.037 0.017 0.000 0.631 156 A CB -0.693 18.313 19.000 0.010 0.000 0.814 156 A HN 0.476 nan 8.150 nan 0.000 0.446 157 D N -0.252 120.142 120.400 -0.010 0.000 2.117 157 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 157 D C 2.034 178.292 176.300 -0.070 0.000 0.987 157 D CA 1.347 55.324 54.000 -0.038 0.000 0.829 157 D CB -0.316 40.459 40.800 -0.043 0.000 0.961 157 D HN 0.614 nan 8.370 nan 0.000 0.460 158 E N -0.001 120.172 120.200 -0.046 0.000 2.077 158 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 158 E C 2.167 178.745 176.600 -0.037 0.000 0.989 158 E CA 0.392 56.743 56.400 -0.082 0.000 0.800 158 E CB -0.129 29.611 29.700 0.066 0.000 0.746 158 E HN 0.191 nan 8.360 nan 0.000 0.452 159 L N 1.199 122.465 121.223 0.072 0.000 2.027 159 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 159 L C 2.327 179.242 176.870 0.075 0.000 1.074 159 L CA 1.862 56.777 54.840 0.125 0.000 0.745 159 L CB -0.618 41.494 42.059 0.088 0.000 0.898 159 L HN 0.016 nan 8.230 nan 0.000 0.433 160 A N -0.441 122.388 122.820 0.014 0.000 1.917 160 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 160 A C 2.338 179.899 177.584 -0.039 0.000 1.182 160 A CA 1.816 53.850 52.037 -0.006 0.000 0.633 160 A CB -1.661 17.324 19.000 -0.024 0.000 0.819 160 A HN 0.542 nan 8.150 nan 0.000 0.448 161 G N -1.654 107.061 108.800 -0.141 0.000 2.418 161 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 161 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 161 G C 1.441 176.186 174.900 -0.259 0.000 1.158 161 G CA 0.902 45.831 45.100 -0.286 0.000 0.771 161 G HN 0.702 nan 8.290 nan 0.000 0.545 162 W N 0.139 121.461 121.300 0.037 0.000 2.388 162 W HA 0.032 4.692 4.660 -0.001 0.000 0.294 162 W C 2.633 179.263 176.519 0.185 0.000 1.212 162 W CA 0.151 57.549 57.345 0.087 0.000 1.271 162 W CB -0.383 29.015 29.460 -0.104 0.000 1.126 162 W HN -0.009 nan 8.180 nan 0.000 0.535 163 V N 0.490 120.577 119.914 0.289 0.000 2.343 163 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 163 V C 2.081 178.257 176.094 0.137 0.000 1.051 163 V CA 2.231 64.651 62.300 0.199 0.000 1.036 163 V CB -0.777 31.115 31.823 0.115 0.000 0.654 163 V HN 0.061 nan 8.190 nan 0.000 0.451 164 E N -0.067 120.185 120.200 0.086 0.000 2.118 164 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 164 E C 2.254 178.887 176.600 0.055 0.000 0.992 164 E CA 1.036 57.459 56.400 0.039 0.000 0.804 164 E CB -0.189 29.505 29.700 -0.010 0.000 0.741 164 E HN 0.530 nan 8.360 nan 0.000 0.458 165 Q N -1.351 118.528 119.800 0.132 0.000 2.437 165 Q HA 0.022 4.361 4.340 -0.001 0.000 0.210 165 Q C 1.218 177.244 176.000 0.043 0.000 0.972 165 Q CA 1.103 56.993 55.803 0.145 0.000 0.903 165 Q CB 0.617 29.576 28.738 0.369 0.000 0.967 165 Q HN 0.444 nan 8.270 nan 0.000 0.486 166 G N -0.124 108.707 108.800 0.053 0.000 2.184 166 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.206 166 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.206 166 G C -0.141 174.707 174.900 -0.086 0.000 0.995 166 G CA -0.507 44.557 45.100 -0.060 0.000 0.651 166 G HN 0.237 nan 8.290 nan 0.000 0.511 167 F N 1.953 121.921 119.950 0.029 0.000 2.529 167 F HA 0.399 4.925 4.527 -0.001 0.000 0.365 167 F C 2.048 177.855 175.800 0.012 0.000 1.102 167 F CA 1.362 59.371 58.000 0.016 0.000 1.271 167 F CB 1.323 40.361 39.000 0.063 0.000 1.120 167 F HN 0.088 nan 8.300 nan 0.000 0.579 168 T N -0.203 114.452 114.554 0.168 0.000 3.069 168 T HA 0.655 5.004 4.350 -0.001 0.000 0.252 168 T C 0.097 174.827 174.700 0.051 0.000 1.053 168 T CA 0.197 62.343 62.100 0.077 0.000 0.964 168 T CB -0.134 68.743 68.868 0.015 0.000 1.005 168 T HN 0.690 nan 8.240 nan 0.000 0.532 169 A N 0.105 122.987 122.820 0.103 0.000 2.594 169 A HA 0.865 5.184 4.320 -0.001 0.000 0.296 169 A C -1.167 176.425 177.584 0.013 0.000 1.061 169 A CA -0.571 51.462 52.037 -0.008 0.000 0.689 169 A CB 1.056 19.979 19.000 -0.129 0.000 1.280 169 A HN 0.985 nan 8.150 nan 0.000 0.406 170 A N 1.030 123.807 122.820 -0.072 0.000 2.572 170 A HA 0.834 5.153 4.320 -0.001 0.000 0.295 170 A C -0.853 176.668 177.584 -0.106 0.000 1.072 170 A CA -0.541 51.451 52.037 -0.075 0.000 0.691 170 A CB 1.466 20.439 19.000 -0.045 0.000 1.291 170 A HN 0.954 nan 8.150 nan 0.000 0.404 171 K N 0.795 121.183 120.400 -0.020 0.000 2.206 171 K HA 0.653 4.973 4.320 -0.001 0.000 0.264 171 K C -1.558 175.076 176.600 0.056 0.000 0.967 171 K CA -0.565 55.709 56.287 -0.022 0.000 0.844 171 K CB 1.329 33.878 32.500 0.081 0.000 1.099 171 K HN 0.647 nan 8.250 nan 0.000 0.441 172 L N 3.585 124.842 121.223 0.058 0.000 2.322 172 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 172 L C -0.913 176.032 176.870 0.125 0.000 1.014 172 L CA -0.200 54.697 54.840 0.095 0.000 0.815 172 L CB 1.262 43.363 42.059 0.071 0.000 1.247 172 L HN 0.534 nan 8.230 nan 0.000 0.421 173 K N 4.067 124.564 120.400 0.163 0.000 2.350 173 K HA 0.523 4.843 4.320 -0.001 0.000 0.279 173 K C -0.605 176.087 176.600 0.153 0.000 1.027 173 K CA -0.146 56.252 56.287 0.185 0.000 0.969 173 K CB 1.051 33.737 32.500 0.310 0.000 0.954 173 K HN 0.592 nan 8.250 nan 0.000 0.474 174 V N -1.711 118.237 119.914 0.056 0.000 3.165 174 V HA 0.835 4.955 4.120 -0.001 0.000 0.309 174 V C 0.515 176.529 176.094 -0.134 0.000 1.267 174 V CA 0.031 62.325 62.300 -0.010 0.000 1.067 174 V CB 1.366 33.199 31.823 0.017 0.000 1.082 174 V HN 0.870 nan 8.190 nan 0.000 0.451 175 G N 1.122 109.839 108.800 -0.139 0.000 2.284 175 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 175 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 175 G C 0.711 175.460 174.900 -0.251 0.000 1.009 175 G CA 0.557 45.566 45.100 -0.151 0.000 0.625 175 G HN 0.902 nan 8.290 nan 0.000 0.501 176 R N 0.845 121.072 120.500 -0.455 0.000 2.119 176 R HA 0.615 4.955 4.340 -0.001 0.000 0.222 176 R C 1.351 177.526 176.300 -0.209 0.000 1.088 176 R CA 1.636 57.442 56.100 -0.489 0.000 0.984 176 R CB 0.134 29.788 30.300 -1.077 0.000 0.884 176 R HN 1.078 nan 8.270 nan 0.000 0.447 177 A N -0.058 122.687 122.820 -0.125 0.000 3.007 177 A HA 0.417 4.737 4.320 -0.001 0.000 0.314 177 A C -2.313 175.263 177.584 -0.013 0.000 1.153 177 A CA -1.122 50.901 52.037 -0.025 0.000 0.780 177 A CB 0.981 20.008 19.000 0.045 0.000 1.258 177 A HN -0.070 nan 8.150 nan 0.000 0.460 178 P HA -0.184 nan 4.420 nan 0.000 0.221 178 P C 1.550 178.843 177.300 -0.012 0.000 1.145 178 P CA 1.089 64.174 63.100 -0.025 0.000 0.795 178 P CB 0.175 31.860 31.700 -0.025 0.000 0.775 179 R N -0.103 120.396 120.500 -0.002 0.000 2.073 179 R HA -0.021 4.319 4.340 -0.001 0.000 0.229 179 R C 2.092 178.399 176.300 0.012 0.000 1.120 179 R CA 1.087 57.190 56.100 0.004 0.000 0.967 179 R CB -0.520 29.785 30.300 0.008 0.000 0.862 179 R HN 0.293 nan 8.270 nan 0.000 0.436 180 K N 0.766 121.181 120.400 0.026 0.000 2.026 180 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 180 K C 1.681 178.303 176.600 0.037 0.000 1.048 180 K CA 1.489 57.801 56.287 0.042 0.000 0.929 180 K CB -0.112 32.433 32.500 0.074 0.000 0.713 180 K HN 0.111 nan 8.250 nan 0.000 0.439 181 D N 0.931 121.349 120.400 0.030 0.000 2.106 181 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 181 D C 1.857 178.156 176.300 -0.001 0.000 0.997 181 D CA 1.634 55.644 54.000 0.017 0.000 0.834 181 D CB -0.329 40.466 40.800 -0.009 0.000 0.956 181 D HN 0.224 nan 8.370 nan 0.000 0.448 182 A N 1.050 123.862 122.820 -0.012 0.000 1.908 182 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 182 A C 2.345 179.925 177.584 -0.007 0.000 1.181 182 A CA 2.545 54.570 52.037 -0.019 0.000 0.627 182 A CB -0.754 18.234 19.000 -0.020 0.000 0.818 182 A HN 0.265 nan 8.150 nan 0.000 0.445 183 A N 0.195 123.017 122.820 0.003 0.000 1.898 183 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 183 A C 1.893 179.484 177.584 0.012 0.000 1.181 183 A CA 1.797 53.839 52.037 0.008 0.000 0.620 183 A CB -0.640 18.368 19.000 0.014 0.000 0.819 183 A HN 0.543 nan 8.150 nan 0.000 0.442 184 N N 0.313 119.025 118.700 0.019 0.000 2.104 184 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 184 N C 1.572 177.091 175.510 0.016 0.000 1.024 184 N CA 1.482 54.547 53.050 0.025 0.000 0.853 184 N CB -0.558 37.953 38.487 0.041 0.000 1.008 184 N HN 0.507 nan 8.380 nan 0.000 0.424 185 L N 0.556 121.783 121.223 0.005 0.000 2.093 185 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 185 L C 2.401 179.269 176.870 -0.004 0.000 1.085 185 L CA 0.907 55.745 54.840 -0.004 0.000 0.755 185 L CB -0.194 41.852 42.059 -0.021 0.000 0.904 185 L HN 0.111 nan 8.230 nan 0.000 0.435 186 R N 0.177 120.675 120.500 -0.004 0.000 2.081 186 R HA -0.025 4.314 4.340 -0.001 0.000 0.235 186 R C 1.239 177.540 176.300 0.001 0.000 1.131 186 R CA 0.820 56.918 56.100 -0.003 0.000 0.960 186 R CB -0.387 29.910 30.300 -0.004 0.000 0.856 186 R HN 0.319 nan 8.270 nan 0.000 0.436 190 Q N 0.175 119.977 119.800 0.003 0.000 2.049 190 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 190 Q C 1.524 177.526 176.000 0.004 0.000 0.971 190 Q CA 1.601 57.405 55.803 0.003 0.000 0.833 190 Q CB 0.023 28.762 28.738 0.002 0.000 0.896 190 Q HN 0.056 nan 8.270 nan 0.000 0.434 191 R N 0.185 120.687 120.500 0.005 0.000 2.073 191 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 191 R C 2.068 178.372 176.300 0.007 0.000 1.134 191 R CA 1.957 58.060 56.100 0.005 0.000 0.952 191 R CB -0.491 29.812 30.300 0.005 0.000 0.850 191 R HN 0.382 nan 8.270 nan 0.000 0.433 192 V N -3.486 116.434 119.914 0.010 0.000 3.661 192 V HA 0.476 4.596 4.120 -0.001 0.000 0.271 192 V C 1.034 177.134 176.094 0.011 0.000 1.315 192 V CA 0.519 62.827 62.300 0.013 0.000 1.072 192 V CB -0.252 31.585 31.823 0.022 0.000 0.830 192 V HN 0.508 nan 8.190 nan 0.000 0.443 193 G N 0.709 109.514 108.800 0.008 0.000 2.593 193 G HA2 0.022 3.982 3.960 -0.001 0.000 0.237 193 G HA3 0.022 3.982 3.960 -0.001 0.000 0.237 193 G C 0.759 175.664 174.900 0.008 0.000 1.312 193 G CA 0.154 45.259 45.100 0.007 0.000 0.896 193 G HN 1.520 nan 8.290 nan 0.000 0.574 194 A N -1.565 121.260 122.820 0.009 0.000 2.147 194 A HA 0.366 4.685 4.320 -0.001 0.000 0.211 194 A C 1.765 179.357 177.584 0.014 0.000 1.160 194 A CA 1.801 53.844 52.037 0.011 0.000 0.781 194 A CB -0.019 18.988 19.000 0.012 0.000 0.842 194 A HN 0.543 nan 8.150 nan 0.000 0.475 195 D N -0.288 120.119 120.400 0.012 0.000 2.277 195 D HA 0.049 4.688 4.640 -0.001 0.000 0.208 195 D C 0.435 176.740 176.300 0.008 0.000 0.962 195 D CA 0.594 54.602 54.000 0.013 0.000 0.865 195 D CB 0.078 40.885 40.800 0.011 0.000 0.939 195 D HN 0.172 nan 8.370 nan 0.000 0.510 196 V N 2.469 122.387 119.914 0.007 0.000 2.498 196 V HA 0.064 4.184 4.120 -0.001 0.000 0.279 196 V C 0.519 176.599 176.094 -0.022 0.000 1.048 196 V CA -0.581 61.720 62.300 0.001 0.000 0.967 196 V CB 1.504 33.338 31.823 0.018 0.000 0.988 196 V HN -0.063 nan 8.190 nan 0.000 0.473 197 E N 4.622 124.782 120.200 -0.067 0.000 2.289 197 E HA 0.398 4.747 4.350 -0.001 0.000 0.278 197 E C -0.533 175.983 176.600 -0.139 0.000 1.032 197 E CA -0.060 56.267 56.400 -0.122 0.000 0.854 197 E CB 1.581 31.100 29.700 -0.302 0.000 1.046 197 E HN 0.490 nan 8.360 nan 0.000 0.409 198 I N 4.269 124.775 120.570 -0.106 0.000 2.355 198 I HA 0.167 4.336 4.170 -0.001 0.000 0.288 198 I C -0.506 175.510 176.117 -0.167 0.000 0.999 198 I CA -0.816 60.417 61.300 -0.113 0.000 1.163 198 I CB 0.667 38.637 38.000 -0.050 0.000 1.316 198 I HN 0.115 nan 8.210 nan 0.000 0.454 199 L N 7.126 128.174 121.223 -0.292 0.000 2.352 199 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 199 L C -0.089 176.708 176.870 -0.122 0.000 1.034 199 L CA -0.767 53.830 54.840 -0.405 0.000 0.806 199 L CB 1.704 43.193 42.059 -0.950 0.000 1.244 199 L HN 0.242 nan 8.230 nan 0.000 0.447 200 V N 0.427 120.381 119.914 0.067 0.000 2.841 200 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 200 V C -1.521 174.766 176.094 0.321 0.000 1.090 200 V CA -0.595 61.801 62.300 0.161 0.000 0.930 200 V CB 2.357 34.233 31.823 0.087 0.000 1.014 200 V HN 0.755 nan 8.190 nan 0.000 0.425 201 D N 2.884 123.431 120.400 0.245 0.000 2.620 201 D HA 0.613 5.252 4.640 -0.001 0.000 0.252 201 D C 0.254 176.641 176.300 0.145 0.000 1.207 201 D CA -0.039 54.093 54.000 0.219 0.000 0.884 201 D CB 2.364 43.278 40.800 0.190 0.000 1.262 201 D HN 0.573 nan 8.370 nan 0.000 0.552 202 A N 3.447 126.342 122.820 0.126 0.000 2.267 202 A HA 0.143 4.463 4.320 -0.001 0.000 0.213 202 A C 0.796 178.348 177.584 -0.052 0.000 1.192 202 A CA 0.087 52.154 52.037 0.051 0.000 0.851 202 A CB -0.513 18.564 19.000 0.128 0.000 0.881 202 A HN 0.778 nan 8.150 nan 0.000 0.494 203 N N -0.016 118.659 118.700 -0.043 0.000 2.727 203 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 203 N C -0.077 175.384 175.510 -0.082 0.000 1.048 203 N CA 0.860 53.871 53.050 -0.064 0.000 0.714 203 N CB -1.509 36.941 38.487 -0.063 0.000 0.959 203 N HN 0.689 nan 8.380 nan 0.000 0.544 204 Q N -3.604 116.143 119.800 -0.088 0.000 2.481 204 Q HA -0.273 4.066 4.340 -0.001 0.000 0.258 204 Q C 0.692 176.639 176.000 -0.087 0.000 0.961 204 Q CA 1.117 56.868 55.803 -0.085 0.000 1.121 204 Q CB -2.140 26.562 28.738 -0.060 0.000 1.503 204 Q HN 0.783 nan 8.270 nan 0.000 0.544 205 S N -1.064 114.575 115.700 -0.101 0.000 2.593 205 S HA 0.316 4.786 4.470 -0.001 0.000 0.217 205 S C 0.544 175.093 174.600 -0.087 0.000 0.966 205 S CA -0.200 57.935 58.200 -0.110 0.000 0.914 205 S CB 0.279 63.376 63.200 -0.173 0.000 0.776 205 S HN 0.333 nan 8.310 nan 0.000 0.523 206 L N 1.136 122.314 121.223 -0.075 0.000 2.342 206 L HA 0.734 5.073 4.340 -0.001 0.000 0.271 206 L C 0.841 177.674 176.870 -0.062 0.000 1.008 206 L CA -0.957 53.853 54.840 -0.051 0.000 0.818 206 L CB 1.637 43.691 42.059 -0.008 0.000 1.296 206 L HN 0.217 nan 8.230 nan 0.000 0.427 207 G N 0.548 109.328 108.800 -0.035 0.000 2.580 207 G HA2 0.283 4.243 3.960 -0.001 0.000 0.278 207 G HA3 0.283 4.243 3.960 -0.001 0.000 0.278 207 G C 0.599 175.467 174.900 -0.055 0.000 1.212 207 G CA -0.442 44.640 45.100 -0.031 0.000 0.939 207 G HN 0.717 nan 8.290 nan 0.000 0.513 208 R N -1.221 119.224 120.500 -0.092 0.000 2.091 208 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 208 R C 2.229 178.369 176.300 -0.265 0.000 1.136 208 R CA 1.913 57.876 56.100 -0.229 0.000 0.959 208 R CB -0.320 29.772 30.300 -0.346 0.000 0.856 208 R HN 0.726 nan 8.270 nan 0.000 0.437 209 H N 0.001 119.061 119.070 -0.016 0.000 2.363 209 H HA -0.023 4.532 4.556 -0.001 0.000 0.301 209 H C 1.657 176.987 175.328 0.004 0.000 1.074 209 H CA 1.334 57.379 56.048 -0.005 0.000 1.354 209 H CB -0.031 29.726 29.762 -0.009 0.000 1.397 209 H HN 0.151 nan 8.280 nan 0.000 0.516 210 D N 0.449 120.907 120.400 0.097 0.000 2.144 210 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 210 D C 2.228 178.568 176.300 0.066 0.000 0.984 210 D CA 1.139 55.175 54.000 0.060 0.000 0.834 210 D CB -0.290 40.533 40.800 0.037 0.000 0.955 210 D HN 0.428 nan 8.370 nan 0.000 0.465 211 A N 0.718 123.577 122.820 0.065 0.000 1.933 211 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 211 A C 2.392 180.079 177.584 0.172 0.000 1.175 211 A CA 0.777 52.915 52.037 0.168 0.000 0.628 211 A CB -0.706 18.319 19.000 0.041 0.000 0.814 211 A HN 0.184 nan 8.150 nan 0.000 0.444 212 L N -0.563 120.695 121.223 0.058 0.000 2.046 212 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 212 L C 2.057 178.948 176.870 0.035 0.000 1.077 212 L CA 0.437 55.300 54.840 0.039 0.000 0.747 212 L CB -0.713 41.342 42.059 -0.008 0.000 0.896 212 L HN 0.454 nan 8.230 nan 0.000 0.432 216 R N 0.241 120.698 120.500 -0.070 0.000 2.096 216 R HA 0.040 4.380 4.340 -0.001 0.000 0.235 216 R C 1.946 178.207 176.300 -0.066 0.000 1.127 216 R CA 2.244 58.315 56.100 -0.049 0.000 0.968 216 R CB -0.330 29.954 30.300 -0.027 0.000 0.861 216 R HN 0.413 nan 8.270 nan 0.000 0.440 217 I N 0.519 121.035 120.570 -0.091 0.000 2.286 217 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 217 I C 2.041 178.094 176.117 -0.106 0.000 1.104 217 I CA 1.035 62.283 61.300 -0.086 0.000 1.397 217 I CB -0.155 37.792 38.000 -0.088 0.000 1.072 217 I HN 0.097 nan 8.210 nan 0.000 0.417 218 L N 0.187 121.308 121.223 -0.170 0.000 2.042 218 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 218 L C 2.300 179.113 176.870 -0.095 0.000 1.076 218 L CA 1.371 56.109 54.840 -0.170 0.000 0.749 218 L CB -0.817 41.060 42.059 -0.303 0.000 0.893 218 L HN 0.314 nan 8.230 nan 0.000 0.432 219 D N 0.370 120.723 120.400 -0.079 0.000 2.097 219 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 219 D C 2.056 178.337 176.300 -0.032 0.000 0.989 219 D CA 1.330 55.305 54.000 -0.041 0.000 0.827 219 D CB 0.161 40.943 40.800 -0.030 0.000 0.966 219 D HN 0.192 nan 8.370 nan 0.000 0.456 220 E N -0.391 119.788 120.200 -0.036 0.000 2.118 220 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 220 E C 1.631 178.217 176.600 -0.023 0.000 0.992 220 E CA 1.445 57.830 56.400 -0.026 0.000 0.804 220 E CB -0.264 29.419 29.700 -0.028 0.000 0.741 220 E HN 0.294 nan 8.360 nan 0.000 0.458 221 A N -0.718 122.083 122.820 -0.032 0.000 2.251 221 A HA 0.339 4.658 4.320 -0.001 0.000 0.209 221 A C 1.494 179.067 177.584 -0.018 0.000 1.187 221 A CA 0.661 52.683 52.037 -0.026 0.000 0.823 221 A CB -0.487 18.493 19.000 -0.034 0.000 0.846 221 A HN 0.348 nan 8.150 nan 0.000 0.486 222 G N -0.773 108.016 108.800 -0.017 0.000 2.273 222 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.280 222 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.280 222 G C 0.277 175.180 174.900 0.004 0.000 1.047 222 G CA 0.125 45.223 45.100 -0.004 0.000 0.869 222 G HN 0.584 nan 8.290 nan 0.000 0.502 223 C N -1.069 118.225 119.300 -0.010 0.000 2.679 223 C HA 0.279 4.738 4.460 -0.001 0.000 0.417 223 C C 1.895 176.911 174.990 0.043 0.000 1.302 223 C CA 0.460 59.478 59.018 0.001 0.000 1.973 223 C CB 0.082 27.805 27.740 -0.029 0.000 2.715 223 C HN 0.516 nan 8.230 nan 0.000 0.628 224 Y N 1.388 121.623 120.300 -0.108 0.000 2.184 224 Y HA 0.129 4.679 4.550 -0.001 0.000 0.290 224 Y C 0.846 176.782 175.900 0.060 0.000 1.129 224 Y CA 1.868 59.909 58.100 -0.099 0.000 1.144 224 Y CB 0.152 38.445 38.460 -0.280 0.000 0.995 224 Y HN 0.858 nan 8.280 nan 0.000 0.513 225 W N -1.664 119.708 121.300 0.119 0.000 3.047 225 W HA 0.498 5.157 4.660 -0.001 0.000 0.341 225 W C -2.430 174.182 176.519 0.155 0.000 1.225 225 W CA -2.532 54.859 57.345 0.076 0.000 1.150 225 W CB 0.086 29.590 29.460 0.073 0.000 1.470 225 W HN -0.195 nan 8.180 nan 0.000 0.578 226 F N 3.161 123.333 119.950 0.371 0.000 2.513 226 F HA 0.461 4.987 4.527 -0.001 0.000 0.358 226 F C -0.449 175.407 175.800 0.093 0.000 1.118 226 F CA -2.036 56.085 58.000 0.202 0.000 1.037 226 F CB 0.901 39.952 39.000 0.086 0.000 1.276 226 F HN 0.593 nan 8.300 nan 0.000 0.446 227 E N 4.252 124.636 120.200 0.307 0.000 2.216 227 E HA 0.208 4.557 4.350 -0.001 0.000 0.279 227 E C -0.238 176.303 176.600 -0.098 0.000 0.997 227 E CA -0.254 56.114 56.400 -0.052 0.000 0.817 227 E CB 0.698 30.411 29.700 0.023 0.000 1.096 227 E HN 0.650 nan 8.360 nan 0.000 0.393 228 E N 3.074 123.172 120.200 -0.170 0.000 2.106 228 E HA -0.184 4.165 4.350 -0.001 0.000 0.175 228 E C -1.803 174.651 176.600 -0.244 0.000 1.448 228 E CA 0.037 56.351 56.400 -0.143 0.000 0.672 228 E CB -0.415 29.221 29.700 -0.108 0.000 1.057 228 E HN 0.524 nan 8.360 nan 0.000 0.321 229 P HA -0.089 nan 4.420 nan 0.000 0.221 229 P C 0.504 177.526 177.300 -0.464 0.000 1.150 229 P CA 1.216 63.792 63.100 -0.872 0.000 0.800 229 P CB 0.415 31.078 31.700 -1.729 0.000 0.787 230 L N -2.154 118.840 121.223 -0.382 0.000 2.341 230 L HA 0.383 4.723 4.340 -0.001 0.000 0.254 230 L C 0.400 177.236 176.870 -0.056 0.000 1.040 230 L CA -1.339 53.349 54.840 -0.253 0.000 0.837 230 L CB 1.629 43.440 42.059 -0.414 0.000 1.425 230 L HN -0.320 nan 8.230 nan 0.000 0.414 231 S N 0.882 116.566 115.700 -0.027 0.000 2.563 231 S HA 0.031 4.500 4.470 -0.001 0.000 0.294 231 S C 1.265 175.934 174.600 0.115 0.000 1.279 231 S CA -0.307 57.905 58.200 0.019 0.000 1.069 231 S CB 0.098 63.299 63.200 0.002 0.000 0.828 231 S HN 0.559 nan 8.310 nan 0.000 0.497 232 I N 1.277 121.888 120.570 0.068 0.000 2.850 232 I HA -0.045 4.125 4.170 -0.001 0.000 0.266 232 I C 0.793 176.961 176.117 0.085 0.000 1.257 232 I CA 1.240 62.580 61.300 0.067 0.000 1.465 232 I CB -0.266 37.697 38.000 -0.061 0.000 1.091 232 I HN 0.449 nan 8.210 nan 0.000 0.467 233 D N 0.962 121.390 120.400 0.047 0.000 2.349 233 D HA -0.026 4.613 4.640 -0.001 0.000 0.215 233 D C 0.226 176.517 176.300 -0.014 0.000 1.016 233 D CA 0.672 54.675 54.000 0.005 0.000 0.870 233 D CB 0.059 40.858 40.800 -0.002 0.000 0.917 233 D HN 0.416 nan 8.370 nan 0.000 0.524 234 D N 0.963 121.387 120.400 0.041 0.000 2.540 234 D HA 0.140 4.779 4.640 -0.001 0.000 0.251 234 D C 1.474 177.816 176.300 0.070 0.000 1.159 234 D CA -0.295 53.720 54.000 0.025 0.000 0.974 234 D CB -0.112 40.694 40.800 0.011 0.000 0.996 234 D HN -0.007 nan 8.370 nan 0.000 0.512 235 I N 0.671 121.146 120.570 -0.158 0.000 2.226 235 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 235 I C 2.081 178.111 176.117 -0.146 0.000 1.100 235 I CA 0.766 61.829 61.300 -0.395 0.000 1.374 235 I CB -0.019 37.598 38.000 -0.638 0.000 1.057 235 I HN 0.298 nan 8.210 nan 0.000 0.413 236 E N 1.737 121.874 120.200 -0.104 0.000 2.085 236 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 236 E C 2.149 178.724 176.600 -0.043 0.000 0.994 236 E CA 1.779 58.140 56.400 -0.065 0.000 0.801 236 E CB -0.581 29.083 29.700 -0.060 0.000 0.743 236 E HN 0.409 nan 8.360 nan 0.000 0.453 237 G N -0.925 107.846 108.800 -0.048 0.000 2.440 237 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 237 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 237 G C 1.220 176.043 174.900 -0.128 0.000 1.154 237 G CA 1.299 46.333 45.100 -0.110 0.000 0.767 237 G HN 0.406 nan 8.290 nan 0.000 0.552 238 H N -0.493 118.535 119.070 -0.069 0.000 2.353 238 H HA 0.037 4.593 4.556 -0.001 0.000 0.300 238 H C 2.557 177.873 175.328 -0.019 0.000 1.090 238 H CA 1.488 57.519 56.048 -0.029 0.000 1.327 238 H CB -0.047 29.769 29.762 0.089 0.000 1.383 238 H HN 0.262 nan 8.280 nan 0.000 0.508 239 R N 0.723 121.274 120.500 0.085 0.000 2.083 239 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 239 R C 2.039 178.348 176.300 0.014 0.000 1.137 239 R CA 1.681 57.803 56.100 0.037 0.000 0.951 239 R CB -0.352 29.948 30.300 0.000 0.000 0.851 239 R HN 0.306 nan 8.270 nan 0.000 0.434 240 I N 1.018 121.580 120.570 -0.014 0.000 2.163 240 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 240 I C 2.309 178.416 176.117 -0.017 0.000 1.085 240 I CA 1.370 62.653 61.300 -0.029 0.000 1.347 240 I CB -0.257 37.704 38.000 -0.064 0.000 1.044 240 I HN 0.253 nan 8.210 nan 0.000 0.408 241 L N -0.014 121.195 121.223 -0.024 0.000 2.017 241 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 241 L C 2.779 179.674 176.870 0.042 0.000 1.073 241 L CA 1.418 56.263 54.840 0.008 0.000 0.745 241 L CB -0.603 41.447 42.059 -0.016 0.000 0.894 241 L HN 0.190 nan 8.230 nan 0.000 0.432 242 R N 0.232 120.760 120.500 0.047 0.000 2.105 242 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 242 R C 2.195 178.519 176.300 0.040 0.000 1.135 242 R CA 1.344 57.477 56.100 0.055 0.000 0.967 242 R CB -0.222 30.118 30.300 0.066 0.000 0.861 242 R HN 0.366 nan 8.270 nan 0.000 0.442 243 A N 0.285 123.123 122.820 0.028 0.000 2.172 243 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 243 A C 1.642 179.238 177.584 0.019 0.000 1.154 243 A CA 0.769 52.818 52.037 0.021 0.000 0.701 243 A CB -0.107 18.901 19.000 0.012 0.000 0.789 243 A HN 0.315 nan 8.150 nan 0.000 0.465 244 Q N -0.963 118.850 119.800 0.022 0.000 2.369 244 Q HA 0.031 4.371 4.340 -0.001 0.000 0.206 244 Q C 1.346 177.358 176.000 0.021 0.000 0.963 244 Q CA 0.782 56.597 55.803 0.021 0.000 0.894 244 Q CB -0.696 28.057 28.738 0.024 0.000 0.965 244 Q HN 0.986 nan 8.270 nan 0.000 0.475 245 G N 2.174 110.989 108.800 0.024 0.000 2.221 245 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 245 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 245 G C 0.354 175.265 174.900 0.019 0.000 1.041 245 G CA 0.707 45.819 45.100 0.021 0.000 0.807 245 G HN 0.490 nan 8.290 nan 0.000 0.502 246 T N -2.554 112.014 114.554 0.023 0.000 2.849 246 T HA 0.598 4.948 4.350 -0.001 0.000 0.284 246 T C -0.752 173.957 174.700 0.014 0.000 1.004 246 T CA -0.907 61.203 62.100 0.017 0.000 1.021 246 T CB 1.724 70.603 68.868 0.018 0.000 1.013 246 T HN -0.063 nan 8.240 nan 0.000 0.527 247 P HA 0.162 nan 4.420 nan 0.000 0.239 247 P C -0.391 176.899 177.300 -0.018 0.000 1.184 247 P CA 0.009 63.105 63.100 -0.006 0.000 0.760 247 P CB -0.089 31.608 31.700 -0.005 0.000 0.884 248 V N 1.309 121.227 119.914 0.007 0.000 2.432 248 V HA 0.158 4.277 4.120 -0.001 0.000 0.271 248 V C 0.896 177.029 176.094 0.064 0.000 1.046 248 V CA -0.618 61.699 62.300 0.030 0.000 0.945 248 V CB 0.541 32.395 31.823 0.051 0.000 0.992 248 V HN 0.040 nan 8.190 nan 0.000 0.471 249 R N 4.634 125.163 120.500 0.048 0.000 2.543 249 R HA 0.338 4.678 4.340 -0.001 0.000 0.277 249 R C -0.472 175.920 176.300 0.154 0.000 1.074 249 R CA -0.418 55.726 56.100 0.074 0.000 1.076 249 R CB 0.454 30.778 30.300 0.039 0.000 0.993 249 R HN 0.476 nan 8.270 nan 0.000 0.459 250 I N 2.541 123.168 120.570 0.095 0.000 2.312 250 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 250 I C 0.341 176.427 176.117 -0.052 0.000 1.031 250 I CA -0.195 61.143 61.300 0.063 0.000 1.293 250 I CB 0.616 38.662 38.000 0.078 0.000 1.403 250 I HN 0.664 nan 8.210 nan 0.000 0.484 251 A N 4.927 127.641 122.820 -0.176 0.000 2.365 251 A HA 0.858 5.177 4.320 -0.001 0.000 0.318 251 A C -0.139 177.224 177.584 -0.369 0.000 1.091 251 A CA -0.467 51.326 52.037 -0.407 0.000 0.763 251 A CB 1.959 20.378 19.000 -0.968 0.000 1.248 251 A HN 0.668 nan 8.150 nan 0.000 0.442 252 T N -0.482 113.844 114.554 -0.380 0.000 2.749 252 T HA 0.619 4.969 4.350 -0.001 0.000 0.310 252 T C 0.286 174.806 174.700 -0.299 0.000 1.496 252 T CA 0.664 62.539 62.100 -0.375 0.000 1.006 252 T CB 1.216 69.799 68.868 -0.474 0.000 1.457 252 T HN 2.249 nan 8.240 nan 0.000 0.497 253 G N 1.295 109.937 108.800 -0.263 0.000 3.254 253 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.219 253 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.219 253 G C 0.733 175.587 174.900 -0.075 0.000 0.964 253 G CA 0.883 45.932 45.100 -0.083 0.000 0.823 253 G HN 0.886 nan 8.290 nan 0.000 0.579 254 E N 0.746 120.834 120.200 -0.187 0.000 2.265 254 E HA -0.083 4.266 4.350 -0.001 0.000 0.196 254 E C 1.346 177.710 176.600 -0.393 0.000 0.996 254 E CA 1.367 57.577 56.400 -0.317 0.000 0.832 254 E CB -0.332 29.020 29.700 -0.580 0.000 0.756 254 E HN 0.534 nan 8.360 nan 0.000 0.491 255 N N 0.082 118.540 118.700 -0.404 0.000 2.214 255 N HA 0.235 4.974 4.740 -0.001 0.000 0.214 255 N C -0.788 174.257 175.510 -0.775 0.000 1.132 255 N CA -0.287 52.466 53.050 -0.495 0.000 0.856 255 N CB 0.592 38.952 38.487 -0.213 0.000 1.020 255 N HN 0.043 nan 8.380 nan 0.000 0.509 256 L N 0.226 121.009 121.223 -0.733 0.000 2.317 256 L HA 0.341 4.681 4.340 -0.001 0.000 0.281 256 L C -0.265 176.290 176.870 -0.525 0.000 1.024 256 L CA -0.623 53.829 54.840 -0.647 0.000 0.810 256 L CB 0.937 42.468 42.059 -0.880 0.000 1.240 256 L HN 0.163 nan 8.230 nan 0.000 0.427 257 Y N -0.470 119.874 120.300 0.072 0.000 2.453 257 Y HA 0.135 4.685 4.550 -0.001 0.000 0.247 257 Y C 0.948 176.960 175.900 0.187 0.000 1.124 257 Y CA -0.499 57.687 58.100 0.144 0.000 1.243 257 Y CB 1.006 39.515 38.460 0.082 0.000 1.213 257 Y HN 0.579 nan 8.280 nan 0.000 0.523 258 T N -3.305 111.421 114.554 0.285 0.000 2.907 258 T HA 0.380 4.729 4.350 -0.001 0.000 0.292 258 T C 0.754 175.631 174.700 0.296 0.000 1.043 258 T CA -0.913 61.343 62.100 0.261 0.000 1.003 258 T CB 2.420 71.419 68.868 0.218 0.000 1.084 258 T HN 0.012 nan 8.240 nan 0.000 0.483 259 R N 0.788 121.413 120.500 0.209 0.000 2.117 259 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 259 R C 2.259 178.668 176.300 0.182 0.000 1.143 259 R CA 1.700 57.902 56.100 0.170 0.000 0.968 259 R CB -0.414 29.915 30.300 0.047 0.000 0.863 259 R HN 0.765 nan 8.270 nan 0.000 0.444 260 N N 0.336 119.124 118.700 0.146 0.000 2.120 260 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 260 N C 1.619 177.181 175.510 0.087 0.000 1.024 260 N CA 1.483 54.600 53.050 0.111 0.000 0.852 260 N CB 0.032 38.584 38.487 0.109 0.000 1.003 260 N HN 0.204 nan 8.380 nan 0.000 0.424 261 A N 0.397 123.253 122.820 0.060 0.000 1.902 261 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 261 A C 1.980 179.542 177.584 -0.036 0.000 1.181 261 A CA 1.014 53.030 52.037 -0.035 0.000 0.623 261 A CB -0.957 17.944 19.000 -0.164 0.000 0.818 261 A HN 0.322 nan 8.150 nan 0.000 0.443 262 F N 0.432 120.420 119.950 0.064 0.000 2.146 262 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 262 F C 2.224 178.067 175.800 0.071 0.000 1.096 262 F CA 1.646 59.670 58.000 0.040 0.000 1.275 262 F CB -0.754 38.226 39.000 -0.033 0.000 1.008 262 F HN 0.299 nan 8.300 nan 0.000 0.480 263 N N -0.222 118.603 118.700 0.209 0.000 2.104 263 N HA -0.237 4.502 4.740 -0.001 0.000 0.190 263 N C 1.568 177.130 175.510 0.087 0.000 1.024 263 N CA 1.200 54.323 53.050 0.122 0.000 0.853 263 N CB -0.249 38.288 38.487 0.085 0.000 1.008 263 N HN 0.138 nan 8.380 nan 0.000 0.424 264 D N 0.239 120.676 120.400 0.062 0.000 2.116 264 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 264 D C 1.614 177.884 176.300 -0.051 0.000 0.998 264 D CA 1.346 55.336 54.000 -0.016 0.000 0.836 264 D CB -0.181 40.580 40.800 -0.064 0.000 0.951 264 D HN 0.289 nan 8.370 nan 0.000 0.449 265 Y N 0.573 120.829 120.300 -0.074 0.000 2.145 265 Y HA -0.102 4.448 4.550 -0.001 0.000 0.286 265 Y C 2.545 178.430 175.900 -0.025 0.000 1.145 265 Y CA 0.969 59.019 58.100 -0.082 0.000 1.148 265 Y CB -0.245 38.134 38.460 -0.135 0.000 0.981 265 Y HN 0.027 nan 8.280 nan 0.000 0.507 266 I N -0.443 120.228 120.570 0.168 0.000 2.142 266 I HA -0.349 3.821 4.170 -0.001 0.000 0.240 266 I C 2.350 178.504 176.117 0.062 0.000 1.078 266 I CA 1.461 62.826 61.300 0.108 0.000 1.343 266 I CB -0.430 37.627 38.000 0.097 0.000 1.046 266 I HN 0.098 nan 8.210 nan 0.000 0.405 267 R N 0.777 121.302 120.500 0.042 0.000 2.139 267 R HA -0.140 4.199 4.340 -0.001 0.000 0.243 267 R C 1.347 177.650 176.300 0.004 0.000 1.145 267 R CA 1.264 57.375 56.100 0.019 0.000 0.976 267 R CB -0.285 30.020 30.300 0.007 0.000 0.866 267 R HN 0.416 nan 8.270 nan 0.000 0.449 268 N N 0.807 119.500 118.700 -0.012 0.000 2.276 268 N HA -0.021 4.718 4.740 -0.001 0.000 0.212 268 N C -0.779 174.728 175.510 -0.005 0.000 1.127 268 N CA 0.293 53.325 53.050 -0.031 0.000 0.834 268 N CB 0.630 39.061 38.487 -0.093 0.000 1.014 268 N HN 0.077 nan 8.380 nan 0.000 0.491 269 D N 0.032 120.448 120.400 0.025 0.000 2.708 269 D HA -0.193 4.446 4.640 -0.001 0.000 0.236 269 D C 0.514 176.848 176.300 0.057 0.000 1.146 269 D CA 0.710 54.735 54.000 0.043 0.000 0.662 269 D CB -1.112 39.707 40.800 0.032 0.000 1.059 269 D HN 0.415 nan 8.370 nan 0.000 0.428 270 A N -0.300 122.569 122.820 0.082 0.000 2.390 270 A HA 0.465 4.785 4.320 -0.001 0.000 0.232 270 A C 0.770 178.480 177.584 0.211 0.000 1.233 270 A CA -0.085 52.030 52.037 0.130 0.000 0.907 270 A CB 0.847 19.874 19.000 0.044 0.000 0.967 270 A HN 0.355 nan 8.150 nan 0.000 0.512 271 I N -1.238 119.424 120.570 0.152 0.000 2.722 271 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 271 I C -0.852 175.300 176.117 0.059 0.000 1.161 271 I CA -0.599 60.755 61.300 0.091 0.000 1.032 271 I CB 2.041 40.075 38.000 0.056 0.000 1.244 271 I HN 0.035 nan 8.210 nan 0.000 0.421 272 D N 4.423 124.839 120.400 0.026 0.000 2.463 272 D HA 0.182 4.821 4.640 -0.001 0.000 0.237 272 D C -0.273 176.034 176.300 0.011 0.000 1.013 272 D CA 1.018 55.036 54.000 0.031 0.000 0.910 272 D CB 1.177 41.997 40.800 0.032 0.000 1.080 272 D HN 0.162 nan 8.370 nan 0.000 0.498 273 V N 2.459 122.339 119.914 -0.056 0.000 2.482 273 V HA 0.251 4.371 4.120 -0.001 0.000 0.295 273 V C -0.656 175.341 176.094 -0.161 0.000 1.026 273 V CA -0.749 61.483 62.300 -0.114 0.000 0.856 273 V CB 2.016 33.715 31.823 -0.207 0.000 1.001 273 V HN -0.080 nan 8.190 nan 0.000 0.424 274 L N 4.699 125.875 121.223 -0.079 0.000 2.326 274 L HA 0.475 4.814 4.340 -0.001 0.000 0.278 274 L C 0.861 177.684 176.870 -0.078 0.000 1.092 274 L CA 0.635 55.468 54.840 -0.012 0.000 0.810 274 L CB 0.921 42.952 42.059 -0.046 0.000 1.153 274 L HN 0.656 nan 8.230 nan 0.000 0.439 275 Q N 2.270 122.050 119.800 -0.033 0.000 2.135 275 Q HA 0.405 4.744 4.340 -0.001 0.000 0.231 275 Q C 0.133 176.166 176.000 0.055 0.000 0.817 275 Q CA -0.457 55.279 55.803 -0.112 0.000 1.073 275 Q CB 0.968 29.597 28.738 -0.182 0.000 1.176 275 Q HN 0.790 nan 8.270 nan 0.000 0.478 276 A N 1.705 124.583 122.820 0.098 0.000 2.598 276 A HA -0.070 4.250 4.320 -0.001 0.000 0.239 276 A C -0.108 177.654 177.584 0.298 0.000 1.032 276 A CA 0.477 52.594 52.037 0.135 0.000 0.760 276 A CB 0.101 18.906 19.000 -0.325 0.000 0.946 276 A HN 0.216 nan 8.150 nan 0.000 0.512 277 D N 2.277 122.821 120.400 0.240 0.000 2.280 277 D HA 0.505 5.144 4.640 -0.001 0.000 0.236 277 D C 1.081 177.538 176.300 0.262 0.000 1.082 277 D CA 0.326 54.487 54.000 0.268 0.000 0.834 277 D CB 1.514 42.494 40.800 0.301 0.000 1.100 277 D HN 0.486 nan 8.370 nan 0.000 0.486 278 A N 2.985 125.970 122.820 0.276 0.000 1.986 278 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 278 A C 1.902 179.608 177.584 0.204 0.000 1.171 278 A CA 2.124 54.288 52.037 0.211 0.000 0.640 278 A CB -0.463 18.657 19.000 0.199 0.000 0.811 278 A HN 0.605 nan 8.150 nan 0.000 0.451 279 S N -1.814 114.018 115.700 0.220 0.000 2.603 279 S HA 0.125 4.595 4.470 -0.001 0.000 0.220 279 S C 1.563 176.316 174.600 0.256 0.000 0.967 279 S CA 0.710 59.042 58.200 0.220 0.000 0.920 279 S CB 0.016 63.340 63.200 0.207 0.000 0.773 279 S HN 0.610 nan 8.310 nan 0.000 0.529 280 R N 0.031 120.706 120.500 0.290 0.000 2.350 280 R HA 0.450 4.789 4.340 -0.001 0.000 0.199 280 R C 1.517 178.061 176.300 0.406 0.000 0.876 280 R CA 0.699 57.027 56.100 0.379 0.000 1.062 280 R CB 0.086 30.649 30.300 0.438 0.000 1.263 280 R HN 0.355 nan 8.270 nan 0.000 0.641 281 A N 0.179 123.185 122.820 0.310 0.000 2.462 281 A HA 0.459 4.778 4.320 -0.001 0.000 0.261 281 A C 0.794 178.529 177.584 0.251 0.000 1.323 281 A CA 0.436 52.648 52.037 0.293 0.000 0.913 281 A CB 0.025 19.160 19.000 0.225 0.000 1.028 281 A HN 0.385 nan 8.150 nan 0.000 0.511 282 G N -2.160 106.805 108.800 0.274 0.000 2.148 282 G HA2 0.366 4.326 3.960 -0.001 0.000 0.157 282 G HA3 0.366 4.326 3.960 -0.001 0.000 0.157 282 G C 1.097 176.231 174.900 0.389 0.000 1.012 282 G CA 0.229 45.552 45.100 0.373 0.000 0.677 282 G HN 2.406 nan 8.290 nan 0.000 0.506 283 G N -1.111 107.844 108.800 0.257 0.000 2.685 283 G HA2 0.023 3.983 3.960 -0.001 0.000 0.387 283 G HA3 0.023 3.983 3.960 -0.001 0.000 0.387 283 G C 0.853 175.810 174.900 0.095 0.000 1.324 283 G CA -0.087 45.151 45.100 0.229 0.000 0.878 283 G HN 0.972 nan 8.290 nan 0.000 0.527 284 I N 0.567 121.154 120.570 0.029 0.000 2.264 284 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 284 I C 3.050 179.014 176.117 -0.254 0.000 1.111 284 I CA 2.259 63.414 61.300 -0.242 0.000 1.382 284 I CB -0.484 37.112 38.000 -0.673 0.000 1.060 284 I HN 0.703 nan 8.210 nan 0.000 0.418 285 T N -0.240 114.307 114.554 -0.011 0.000 2.652 285 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 285 T C 1.838 176.346 174.700 -0.320 0.000 1.039 285 T CA 1.724 63.782 62.100 -0.070 0.000 1.153 285 T CB -0.176 68.633 68.868 -0.098 0.000 0.863 285 T HN 0.261 nan 8.240 nan 0.000 0.428 286 E N 0.655 120.659 120.200 -0.325 0.000 2.158 286 E HA 0.194 4.543 4.350 -0.001 0.000 0.191 286 E C 2.192 178.616 176.600 -0.293 0.000 0.982 286 E CA 0.779 56.978 56.400 -0.335 0.000 0.823 286 E CB -0.400 29.188 29.700 -0.186 0.000 0.766 286 E HN 0.416 nan 8.360 nan 0.000 0.468 287 A N 0.421 123.083 122.820 -0.264 0.000 1.933 287 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 287 A C 2.158 179.367 177.584 -0.626 0.000 1.175 287 A CA 1.124 52.907 52.037 -0.423 0.000 0.628 287 A CB -0.696 18.156 19.000 -0.247 0.000 0.814 287 A HN 0.314 nan 8.150 nan 0.000 0.444 288 L N -0.820 120.131 121.223 -0.453 0.000 2.013 288 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 288 L C 3.104 179.756 176.870 -0.363 0.000 1.073 288 L CA 1.357 55.958 54.840 -0.399 0.000 0.753 288 L CB -0.461 41.423 42.059 -0.291 0.000 0.890 288 L HN 0.454 nan 8.230 nan 0.000 0.432 289 A N -0.202 122.420 122.820 -0.330 0.000 1.930 289 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 289 A C 2.178 179.583 177.584 -0.299 0.000 1.175 289 A CA 1.364 53.238 52.037 -0.271 0.000 0.627 289 A CB -0.582 18.268 19.000 -0.251 0.000 0.815 289 A HN 0.376 nan 8.150 nan 0.000 0.443 290 I N -0.912 119.414 120.570 -0.406 0.000 2.252 290 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 290 I C 2.817 178.606 176.117 -0.547 0.000 1.102 290 I CA 1.339 62.355 61.300 -0.473 0.000 1.385 290 I CB -0.279 37.343 38.000 -0.630 0.000 1.064 290 I HN 0.405 nan 8.210 nan 0.000 0.414 291 S N 0.857 116.093 115.700 -0.773 0.000 2.359 291 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 291 S C 2.263 176.782 174.600 -0.135 0.000 1.035 291 S CA 1.654 59.505 58.200 -0.582 0.000 1.018 291 S CB -0.272 62.493 63.200 -0.725 0.000 0.876 291 S HN 0.469 nan 8.310 nan 0.000 0.448 292 A N 1.149 123.856 122.820 -0.189 0.000 1.940 292 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 292 A C 2.477 180.004 177.584 -0.095 0.000 1.176 292 A CA 2.397 54.361 52.037 -0.122 0.000 0.631 292 A CB -1.292 17.626 19.000 -0.136 0.000 0.814 292 A HN 0.854 nan 8.150 nan 0.000 0.446 293 S N 0.168 115.798 115.700 -0.117 0.000 2.382 293 S HA 0.022 4.491 4.470 -0.001 0.000 0.228 293 S C 2.114 176.686 174.600 -0.045 0.000 1.027 293 S CA 1.423 59.575 58.200 -0.081 0.000 0.991 293 S CB -0.697 62.455 63.200 -0.080 0.000 0.823 293 S HN 0.938 nan 8.310 nan 0.000 0.469 294 A N 2.298 125.099 122.820 -0.033 0.000 1.877 294 A HA 0.241 4.560 4.320 -0.001 0.000 0.216 294 A C 2.611 180.251 177.584 0.094 0.000 1.186 294 A CA 2.008 54.068 52.037 0.039 0.000 0.620 294 A CB -1.619 17.399 19.000 0.031 0.000 0.822 294 A HN 0.971 nan 8.150 nan 0.000 0.443 295 A N -0.553 122.354 122.820 0.144 0.000 1.902 295 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 295 A C 2.423 179.910 177.584 -0.162 0.000 1.181 295 A CA 2.087 54.135 52.037 0.018 0.000 0.623 295 A CB -0.887 18.052 19.000 -0.102 0.000 0.818 295 A HN 0.471 nan 8.150 nan 0.000 0.443 296 S N -0.160 115.449 115.700 -0.153 0.000 2.382 296 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 296 S C 1.886 176.297 174.600 -0.315 0.000 1.027 296 S CA 1.097 59.167 58.200 -0.217 0.000 0.991 296 S CB -0.298 62.831 63.200 -0.118 0.000 0.823 296 S HN 0.796 nan 8.310 nan 0.000 0.469 297 A N 0.040 122.752 122.820 -0.180 0.000 2.337 297 A HA 0.285 4.604 4.320 -0.001 0.000 0.227 297 A C 0.175 177.756 177.584 -0.006 0.000 1.259 297 A CA -0.129 51.861 52.037 -0.078 0.000 0.870 297 A CB -0.708 18.300 19.000 0.013 0.000 0.927 297 A HN 0.590 nan 8.150 nan 0.000 0.497 298 H N -2.088 117.014 119.070 0.055 0.000 2.820 298 H HA -0.157 4.398 4.556 -0.001 0.000 0.295 298 H C -0.096 175.282 175.328 0.082 0.000 1.187 298 H CA 0.863 56.949 56.048 0.062 0.000 1.144 298 H CB -2.212 27.578 29.762 0.046 0.000 1.354 298 H HN 0.509 nan 8.280 nan 0.000 0.395 299 L N -0.724 120.586 121.223 0.145 0.000 2.397 299 L HA 0.810 5.150 4.340 -0.001 0.000 0.266 299 L C 0.865 177.836 176.870 0.168 0.000 1.040 299 L CA -0.840 54.079 54.840 0.132 0.000 0.800 299 L CB 1.162 43.274 42.059 0.089 0.000 1.324 299 L HN 0.238 nan 8.230 nan 0.000 0.469 300 A N -0.272 122.618 122.820 0.117 0.000 2.306 300 A HA 0.508 4.827 4.320 -0.001 0.000 0.330 300 A C -1.832 175.683 177.584 -0.115 0.000 1.146 300 A CA -0.263 51.820 52.037 0.077 0.000 0.827 300 A CB 0.873 19.960 19.000 0.144 0.000 1.178 300 A HN 0.699 nan 8.150 nan 0.000 0.490 301 W N 2.269 123.140 121.300 -0.714 0.000 2.393 301 W HA 0.586 5.245 4.660 -0.001 0.000 0.315 301 W C -1.426 174.921 176.519 -0.286 0.000 1.009 301 W CA -0.641 56.370 57.345 -0.556 0.000 1.313 301 W CB 0.869 29.924 29.460 -0.675 0.000 1.269 301 W HN 0.651 nan 8.180 nan 0.000 0.420 302 N N 8.474 126.792 118.700 -0.638 0.000 2.623 302 N HA 0.297 5.036 4.740 -0.001 0.000 0.256 302 N C -2.607 172.519 175.510 -0.641 0.000 1.045 302 N CA -1.483 51.265 53.050 -0.503 0.000 0.863 302 N CB 1.667 40.190 38.487 0.060 0.000 1.182 302 N HN 0.111 nan 8.380 nan 0.000 0.523 303 P HA -0.100 nan 4.420 nan 0.000 0.269 303 P C -0.723 176.421 177.300 -0.259 0.000 1.209 303 P CA 0.147 62.899 63.100 -0.581 0.000 0.776 303 P CB 0.716 32.124 31.700 -0.485 0.000 0.876 304 H N 2.172 121.138 119.070 -0.174 0.000 2.848 304 H HA 0.077 4.632 4.556 -0.001 0.000 0.341 304 H C 0.567 175.828 175.328 -0.112 0.000 1.060 304 H CA 1.037 57.025 56.048 -0.100 0.000 1.444 304 H CB 0.643 30.381 29.762 -0.040 0.000 1.446 304 H HN 0.456 nan 8.280 nan 0.000 0.583 305 T N 2.148 116.339 114.554 -0.605 0.000 3.016 305 T HA 0.053 4.402 4.350 -0.001 0.000 0.271 305 T C 0.375 174.843 174.700 -0.387 0.000 0.968 305 T CA -0.502 61.345 62.100 -0.422 0.000 0.891 305 T CB -0.355 68.157 68.868 -0.594 0.000 1.149 305 T HN 0.265 nan 8.240 nan 0.000 0.524 306 F N 3.181 122.642 119.950 -0.814 0.000 2.490 306 F HA 0.537 5.064 4.527 -0.001 0.000 0.357 306 F C 0.917 176.611 175.800 -0.177 0.000 1.166 306 F CA -0.319 57.384 58.000 -0.495 0.000 1.116 306 F CB 0.043 38.735 39.000 -0.514 0.000 1.171 306 F HN 0.269 nan 8.300 nan 0.000 0.576 307 N N 1.775 120.386 118.700 -0.149 0.000 2.496 307 N HA 0.043 4.782 4.740 -0.001 0.000 0.317 307 N C -1.696 173.706 175.510 -0.180 0.000 0.629 307 N CA 0.510 53.525 53.050 -0.058 0.000 0.894 307 N CB 0.169 38.693 38.487 0.060 0.000 2.220 307 N HN 0.544 nan 8.380 nan 0.000 1.447 308 D N -1.114 119.181 120.400 -0.175 0.000 2.643 308 D HA 0.227 4.866 4.640 -0.001 0.000 0.283 308 D C 0.191 176.380 176.300 -0.185 0.000 1.242 308 D CA -0.705 53.188 54.000 -0.178 0.000 0.863 308 D CB 0.663 41.411 40.800 -0.086 0.000 1.382 308 D HN -0.006 nan 8.370 nan 0.000 0.444 309 I N 0.209 120.665 120.570 -0.190 0.000 2.454 309 I HA -0.018 4.152 4.170 -0.001 0.000 0.254 309 I C 1.434 177.559 176.117 0.013 0.000 1.156 309 I CA 1.141 62.342 61.300 -0.165 0.000 1.433 309 I CB -0.279 37.561 38.000 -0.268 0.000 1.082 309 I HN 0.558 nan 8.210 nan 0.000 0.432 310 I N -0.359 120.254 120.570 0.071 0.000 2.333 310 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 310 I C 2.492 178.709 176.117 0.167 0.000 1.106 310 I CA 1.579 63.007 61.300 0.214 0.000 1.411 310 I CB -0.762 37.354 38.000 0.194 0.000 1.082 310 I HN 0.329 nan 8.210 nan 0.000 0.420 311 T N -1.152 113.458 114.554 0.094 0.000 2.788 311 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 311 T C 1.869 176.620 174.700 0.084 0.000 1.044 311 T CA 1.221 63.377 62.100 0.094 0.000 1.139 311 T CB -0.912 67.997 68.868 0.069 0.000 0.867 311 T HN 0.113 nan 8.240 nan 0.000 0.454 312 V N 2.291 122.215 119.914 0.016 0.000 2.295 312 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 312 V C 3.289 179.538 176.094 0.259 0.000 1.049 312 V CA 1.794 64.124 62.300 0.049 0.000 1.024 312 V CB -1.443 30.280 31.823 -0.166 0.000 0.648 312 V HN 0.712 nan 8.190 nan 0.000 0.447 313 A N -0.270 122.706 122.820 0.260 0.000 1.930 313 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 313 A C 2.414 180.209 177.584 0.351 0.000 1.175 313 A CA 1.840 54.068 52.037 0.318 0.000 0.627 313 A CB -0.730 18.557 19.000 0.478 0.000 0.815 313 A HN 0.555 nan 8.150 nan 0.000 0.443 314 A N 0.504 123.496 122.820 0.286 0.000 1.883 314 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 314 A C 1.999 179.741 177.584 0.263 0.000 1.186 314 A CA 1.761 53.939 52.037 0.235 0.000 0.624 314 A CB -0.667 18.440 19.000 0.177 0.000 0.822 314 A HN 0.569 nan 8.150 nan 0.000 0.444 315 N N -0.354 118.524 118.700 0.296 0.000 2.120 315 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 315 N C 1.658 177.423 175.510 0.425 0.000 1.024 315 N CA 1.560 54.837 53.050 0.377 0.000 0.852 315 N CB -0.452 38.216 38.487 0.301 0.000 1.003 315 N HN 0.391 nan 8.380 nan 0.000 0.424 316 L N 1.690 123.126 121.223 0.354 0.000 2.083 316 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 316 L C 2.147 178.992 176.870 -0.041 0.000 1.083 316 L CA 1.698 56.508 54.840 -0.051 0.000 0.752 316 L CB -0.869 41.033 42.059 -0.261 0.000 0.899 316 L HN 0.257 nan 8.230 nan 0.000 0.433 317 H N -0.862 118.261 119.070 0.088 0.000 2.352 317 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 317 H C 2.352 177.760 175.328 0.132 0.000 1.097 317 H CA 2.132 58.254 56.048 0.124 0.000 1.311 317 H CB -0.051 29.780 29.762 0.114 0.000 1.377 317 H HN 0.358 nan 8.280 nan 0.000 0.504 318 L N 0.189 121.576 121.223 0.272 0.000 2.072 318 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 318 L C 2.561 179.658 176.870 0.378 0.000 1.079 318 L CA 0.548 55.543 54.840 0.258 0.000 0.752 318 L CB -0.147 42.075 42.059 0.271 0.000 0.906 318 L HN 0.028 nan 8.230 nan 0.000 0.436 319 V N 0.109 120.265 119.914 0.404 0.000 2.332 319 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 319 V C 2.703 178.972 176.094 0.291 0.000 1.055 319 V CA 1.834 64.339 62.300 0.342 0.000 1.038 319 V CB -0.921 30.995 31.823 0.155 0.000 0.651 319 V HN 0.558 nan 8.190 nan 0.000 0.450 320 A N -0.282 122.630 122.820 0.154 0.000 1.930 320 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 320 A C 2.256 179.981 177.584 0.235 0.000 1.175 320 A CA 1.702 53.820 52.037 0.135 0.000 0.627 320 A CB -0.531 18.387 19.000 -0.138 0.000 0.815 320 A HN 0.586 nan 8.150 nan 0.000 0.443 321 A N -0.782 122.163 122.820 0.209 0.000 2.208 321 A HA 0.382 4.701 4.320 -0.001 0.000 0.209 321 A C 1.124 178.803 177.584 0.158 0.000 1.161 321 A CA 0.516 52.669 52.037 0.194 0.000 0.782 321 A CB -0.192 18.912 19.000 0.173 0.000 0.816 321 A HN 0.331 nan 8.150 nan 0.000 0.477 322 S N 0.419 116.224 115.700 0.175 0.000 2.617 322 S HA 0.475 4.945 4.470 -0.001 0.000 0.283 322 S C -2.228 172.117 174.600 -0.425 0.000 1.189 322 S CA -1.041 57.163 58.200 0.006 0.000 1.036 322 S CB 1.316 64.698 63.200 0.303 0.000 1.014 322 S HN 0.246 nan 8.310 nan 0.000 0.522 323 P HA 0.155 nan 4.420 nan 0.000 0.258 323 P C -0.502 176.259 177.300 -0.897 0.000 1.416 323 P CA -0.051 62.051 63.100 -1.663 0.000 0.927 323 P CB -0.034 31.011 31.700 -1.092 0.000 1.444 324 H N 2.020 120.994 119.070 -0.160 0.000 2.562 324 H HA 0.211 4.767 4.556 -0.001 0.000 0.352 324 H C -1.896 173.569 175.328 0.228 0.000 1.125 324 H CA -1.950 54.144 56.048 0.077 0.000 1.379 324 H CB -0.063 29.807 29.762 0.180 0.000 1.464 324 H HN 0.098 nan 8.280 nan 0.000 0.563 325 P HA 0.094 nan 4.420 nan 0.000 0.266 325 P C -0.224 177.247 177.300 0.286 0.000 1.215 325 P CA -0.144 63.161 63.100 0.343 0.000 0.763 325 P CB 0.405 32.284 31.700 0.297 0.000 0.806 329 E N 6.134 125.840 120.200 -0.823 0.000 2.351 329 E HA -0.021 4.328 4.350 -0.001 0.000 0.266 329 E C -1.287 174.898 176.600 -0.691 0.000 1.031 329 E CA -0.167 55.550 56.400 -1.139 0.000 0.911 329 E CB 0.583 29.872 29.700 -0.685 0.000 0.986 329 E HN 0.563 nan 8.360 nan 0.000 0.446 330 W N 6.389 127.296 121.300 -0.655 0.000 2.338 330 W HA 0.140 4.800 4.660 -0.001 0.000 0.315 330 W C -0.737 175.551 176.519 -0.386 0.000 1.005 330 W CA -1.036 56.107 57.345 -0.337 0.000 1.380 330 W CB 0.846 30.277 29.460 -0.048 0.000 1.235 330 W HN 0.582 nan 8.180 nan 0.000 0.409 331 D N 4.600 124.633 120.400 -0.612 0.000 2.402 331 D HA -0.100 4.539 4.640 -0.001 0.000 0.268 331 D C 0.896 176.973 176.300 -0.373 0.000 1.294 331 D CA 0.382 54.032 54.000 -0.584 0.000 0.945 331 D CB 0.526 40.628 40.800 -1.163 0.000 1.112 331 D HN 0.328 nan 8.370 nan 0.000 0.517 332 I N 0.940 121.373 120.570 -0.228 0.000 3.883 332 I HA 0.177 4.347 4.170 -0.001 0.000 0.326 332 I C 0.855 176.976 176.117 0.006 0.000 1.283 332 I CA -0.582 60.622 61.300 -0.160 0.000 1.161 332 I CB -0.980 36.607 38.000 -0.690 0.000 1.012 332 I HN 0.274 nan 8.210 nan 0.000 0.421 333 T N -0.887 113.659 114.554 -0.015 0.000 2.868 333 T HA 0.077 4.427 4.350 -0.001 0.000 0.292 333 T C 0.369 175.101 174.700 0.053 0.000 1.028 333 T CA -0.296 61.848 62.100 0.073 0.000 1.059 333 T CB 0.396 69.327 68.868 0.104 0.000 0.991 333 T HN 0.391 nan 8.240 nan 0.000 0.531 334 H N 2.839 121.920 119.070 0.017 0.000 3.138 334 H HA 0.116 4.671 4.556 -0.001 0.000 0.275 334 H C -0.623 174.684 175.328 -0.034 0.000 0.997 334 H CA 0.413 56.462 56.048 0.001 0.000 1.460 334 H CB -0.365 29.407 29.762 0.016 0.000 1.524 334 H HN 0.684 nan 8.280 nan 0.000 0.532 335 N N 4.543 123.011 118.700 -0.386 0.000 2.572 335 N HA 0.046 4.786 4.740 -0.001 0.000 0.287 335 N C -0.496 174.809 175.510 -0.342 0.000 1.136 335 N CA -0.568 52.304 53.050 -0.297 0.000 0.900 335 N CB 0.980 39.314 38.487 -0.255 0.000 1.484 335 N HN 0.506 nan 8.380 nan 0.000 0.526 336 D N 1.748 121.969 120.400 -0.297 0.000 2.224 336 D HA 0.040 4.680 4.640 -0.001 0.000 0.205 336 D C 0.732 176.842 176.300 -0.317 0.000 0.965 336 D CA 0.832 54.671 54.000 -0.268 0.000 0.852 336 D CB 0.360 41.108 40.800 -0.088 0.000 0.947 336 D HN 0.454 nan 8.370 nan 0.000 0.494 340 R N -0.193 120.000 120.500 -0.511 0.000 2.446 340 R HA 0.517 4.857 4.340 -0.001 0.000 0.254 340 R C 1.636 177.346 176.300 -0.984 0.000 0.918 340 R CA -0.024 55.657 56.100 -0.698 0.000 1.069 340 R CB 0.236 30.077 30.300 -0.765 0.000 1.194 340 R HN 0.190 nan 8.270 nan 0.000 0.534 341 L N 0.348 121.076 121.223 -0.824 0.000 2.156 341 L HA 0.174 4.514 4.340 -0.001 0.000 0.208 341 L C 0.420 177.050 176.870 -0.400 0.000 1.095 341 L CA 1.233 55.706 54.840 -0.611 0.000 0.770 341 L CB 0.157 41.989 42.059 -0.378 0.000 0.914 341 L HN 0.059 nan 8.230 nan 0.000 0.439 342 A N -2.328 120.259 122.820 -0.389 0.000 2.569 342 A HA 0.522 4.842 4.320 -0.001 0.000 0.290 342 A C 0.624 178.069 177.584 -0.232 0.000 1.136 342 A CA 0.118 51.969 52.037 -0.311 0.000 0.710 342 A CB 0.666 19.316 19.000 -0.583 0.000 1.303 342 A HN 0.139 nan 8.150 nan 0.000 0.413 343 S N -0.662 114.991 115.700 -0.077 0.000 2.720 343 S HA 0.154 4.623 4.470 -0.001 0.000 0.222 343 S C -0.024 174.605 174.600 0.048 0.000 0.958 343 S CA 0.535 58.737 58.200 0.003 0.000 0.943 343 S CB -0.705 62.547 63.200 0.087 0.000 0.779 343 S HN 0.949 nan 8.310 nan 0.000 0.526 344 Y N 0.861 121.039 120.300 -0.202 0.000 2.446 344 Y HA 0.688 5.237 4.550 -0.001 0.000 0.345 344 Y C -0.945 174.867 175.900 -0.148 0.000 0.984 344 Y CA -0.974 57.045 58.100 -0.133 0.000 1.058 344 Y CB 1.535 39.962 38.460 -0.056 0.000 1.220 344 Y HN 0.010 nan 8.280 nan 0.000 0.455 345 D N 2.542 122.374 120.400 -0.947 0.000 2.664 345 D HA 0.187 4.826 4.640 -0.001 0.000 0.292 345 D C -1.692 174.231 176.300 -0.629 0.000 1.214 345 D CA -0.608 53.020 54.000 -0.620 0.000 0.932 345 D CB 1.882 42.503 40.800 -0.299 0.000 1.420 345 D HN 0.626 nan 8.370 nan 0.000 0.471 346 L N 1.292 122.374 121.223 -0.235 0.000 2.562 346 L HA 0.161 4.500 4.340 -0.001 0.000 0.271 346 L C -0.050 176.541 176.870 -0.465 0.000 1.167 346 L CA 0.734 55.261 54.840 -0.522 0.000 0.917 346 L CB -0.285 41.428 42.059 -0.576 0.000 1.187 346 L HN 0.279 nan 8.230 nan 0.000 0.482 347 K N 5.463 125.577 120.400 -0.477 0.000 2.527 347 K HA 0.359 4.679 4.320 -0.001 0.000 0.240 347 K C -1.338 175.023 176.600 -0.398 0.000 0.989 347 K CA -0.735 55.346 56.287 -0.343 0.000 0.985 347 K CB 0.737 33.105 32.500 -0.220 0.000 1.221 347 K HN 0.573 nan 8.250 nan 0.000 0.458 348 L N 4.264 125.223 121.223 -0.441 0.000 2.278 348 L HA 0.301 4.640 4.340 -0.001 0.000 0.287 348 L C -0.873 175.811 176.870 -0.310 0.000 1.072 348 L CA 0.471 55.031 54.840 -0.466 0.000 0.819 348 L CB 0.772 42.448 42.059 -0.638 0.000 1.176 348 L HN 0.539 nan 8.230 nan 0.000 0.435 349 E N 4.778 124.824 120.200 -0.256 0.000 2.244 349 E HA 0.289 4.638 4.350 -0.001 0.000 0.260 349 E C -0.405 176.099 176.600 -0.159 0.000 0.884 349 E CA -0.418 55.874 56.400 -0.180 0.000 0.777 349 E CB 1.278 30.893 29.700 -0.141 0.000 1.197 349 E HN 0.527 nan 8.360 nan 0.000 0.416 350 N N 1.870 120.487 118.700 -0.138 0.000 2.741 350 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 350 N C 0.763 176.195 175.510 -0.130 0.000 1.112 350 N CA 1.477 54.460 53.050 -0.111 0.000 0.750 350 N CB -1.292 37.145 38.487 -0.084 0.000 1.119 350 N HN 0.937 nan 8.380 nan 0.000 0.561 351 G N -1.697 106.985 108.800 -0.197 0.000 2.143 351 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 351 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 351 G C -0.183 174.580 174.900 -0.228 0.000 0.991 351 G CA 0.557 45.517 45.100 -0.234 0.000 0.689 351 G HN 0.454 nan 8.290 nan 0.000 0.522 352 L N -0.047 121.037 121.223 -0.231 0.000 2.354 352 L HA 0.823 5.162 4.340 -0.001 0.000 0.269 352 L C 0.735 177.446 176.870 -0.265 0.000 1.005 352 L CA -1.565 53.151 54.840 -0.207 0.000 0.819 352 L CB 2.026 43.996 42.059 -0.149 0.000 1.311 352 L HN 0.149 nan 8.230 nan 0.000 0.423 353 V N -1.042 118.716 119.914 -0.259 0.000 2.975 353 V HA 0.625 4.744 4.120 -0.001 0.000 0.318 353 V C -0.662 175.313 176.094 -0.198 0.000 1.077 353 V CA -0.764 61.379 62.300 -0.262 0.000 1.000 353 V CB 1.729 33.387 31.823 -0.275 0.000 1.066 353 V HN 0.755 nan 8.190 nan 0.000 0.452 354 Q N 1.303 121.024 119.800 -0.130 0.000 2.377 354 Q HA 0.560 4.900 4.340 -0.001 0.000 0.271 354 Q C -2.797 173.143 176.000 -0.100 0.000 1.077 354 Q CA -2.010 53.713 55.803 -0.133 0.000 0.820 354 Q CB 2.058 30.742 28.738 -0.089 0.000 1.347 354 Q HN 0.640 nan 8.270 nan 0.000 0.444 355 P HA 0.183 nan 4.420 nan 0.000 0.272 355 P C -2.484 174.693 177.300 -0.204 0.000 1.230 355 P CA -1.235 61.657 63.100 -0.348 0.000 0.788 355 P CB -0.576 30.766 31.700 -0.596 0.000 0.949 356 P HA 0.041 nan 4.420 nan 0.000 0.265 356 P C 0.635 178.010 177.300 0.124 0.000 1.187 356 P CA 0.484 63.481 63.100 -0.172 0.000 0.766 356 P CB 0.217 31.781 31.700 -0.227 0.000 0.820 357 Q N 0.884 120.775 119.800 0.152 0.000 2.356 357 Q HA 0.128 4.468 4.340 -0.001 0.000 0.205 357 Q C 1.237 177.293 176.000 0.094 0.000 0.901 357 Q CA -0.010 55.901 55.803 0.179 0.000 0.938 357 Q CB 0.355 29.185 28.738 0.152 0.000 1.081 357 Q HN 0.597 nan 8.270 nan 0.000 0.517 358 G N 2.105 110.947 108.800 0.071 0.000 2.588 358 G HA2 0.254 4.214 3.960 -0.001 0.000 0.278 358 G HA3 0.254 4.214 3.960 -0.001 0.000 0.278 358 G C -2.639 172.241 174.900 -0.034 0.000 1.307 358 G CA -0.943 44.171 45.100 0.023 0.000 1.016 358 G HN -0.076 nan 8.290 nan 0.000 0.503 359 P HA 0.302 nan 4.420 nan 0.000 0.271 359 P C 0.954 178.175 177.300 -0.132 0.000 1.218 359 P CA 1.168 64.219 63.100 -0.081 0.000 0.780 359 P CB 0.996 32.668 31.700 -0.047 0.000 0.901 360 G N 1.689 110.397 108.800 -0.152 0.000 2.583 360 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.292 360 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.292 360 G C 0.926 175.615 174.900 -0.352 0.000 1.203 360 G CA 0.309 45.295 45.100 -0.190 0.000 0.987 360 G HN 0.476 nan 8.290 nan 0.000 0.554 361 L N 1.792 122.789 121.223 -0.377 0.000 2.191 361 L HA 0.242 4.581 4.340 -0.001 0.000 0.212 361 L C 2.536 179.125 176.870 -0.469 0.000 1.103 361 L CA 1.729 56.285 54.840 -0.473 0.000 0.769 361 L CB -0.540 41.202 42.059 -0.528 0.000 0.908 361 L HN 2.118 nan 8.230 nan 0.000 0.438 362 G N -0.854 107.653 108.800 -0.489 0.000 2.148 362 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.203 362 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.203 362 G C 0.007 174.827 174.900 -0.133 0.000 0.993 362 G CA -0.014 44.953 45.100 -0.221 0.000 0.661 362 G HN 0.292 nan 8.290 nan 0.000 0.518 363 F N -1.619 118.351 119.950 0.033 0.000 2.754 363 F HA 0.910 5.436 4.527 -0.001 0.000 0.320 363 F C -0.424 175.405 175.800 0.049 0.000 1.156 363 F CA -2.230 55.803 58.000 0.053 0.000 0.950 363 F CB 0.606 39.654 39.000 0.082 0.000 1.388 363 F HN -0.100 nan 8.300 nan 0.000 0.485 364 E N 1.468 121.883 120.200 0.358 0.000 2.204 364 E HA 0.383 4.733 4.350 -0.001 0.000 0.276 364 E C -0.432 176.280 176.600 0.187 0.000 0.974 364 E CA -0.647 55.895 56.400 0.237 0.000 0.815 364 E CB 2.224 32.028 29.700 0.174 0.000 1.119 364 E HN 0.418 nan 8.360 nan 0.000 0.393 365 I N 1.870 122.457 120.570 0.029 0.000 2.575 365 I HA -0.007 4.163 4.170 -0.001 0.000 0.285 365 I C 0.679 176.589 176.117 -0.345 0.000 1.085 365 I CA -0.230 60.873 61.300 -0.330 0.000 1.403 365 I CB 0.405 37.823 38.000 -0.971 0.000 1.409 365 I HN 0.345 nan 8.210 nan 0.000 0.557 366 D N 5.712 125.950 120.400 -0.270 0.000 2.453 366 D HA 0.041 4.680 4.640 -0.001 0.000 0.223 366 D C 0.746 177.017 176.300 -0.048 0.000 1.183 366 D CA -0.233 53.717 54.000 -0.084 0.000 0.933 366 D CB 0.161 40.940 40.800 -0.035 0.000 1.038 366 D HN 0.367 nan 8.370 nan 0.000 0.513 367 W N 1.939 123.303 121.300 0.107 0.000 2.465 367 W HA -0.067 4.593 4.660 -0.001 0.000 0.268 367 W C 1.737 178.311 176.519 0.091 0.000 1.242 367 W CA -0.120 57.273 57.345 0.081 0.000 1.248 367 W CB 0.302 29.788 29.460 0.044 0.000 1.118 367 W HN 0.326 nan 8.180 nan 0.000 0.587 368 D N -0.255 120.320 120.400 0.291 0.000 2.097 368 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 368 D C 1.798 178.232 176.300 0.224 0.000 0.984 368 D CA 1.191 55.320 54.000 0.214 0.000 0.826 368 D CB -0.934 39.971 40.800 0.174 0.000 0.973 368 D HN 0.123 nan 8.370 nan 0.000 0.460 369 F N 1.776 121.796 119.950 0.118 0.000 2.091 369 F HA -0.264 4.263 4.527 -0.001 0.000 0.299 369 F C 2.225 178.163 175.800 0.230 0.000 1.103 369 F CA 1.184 59.287 58.000 0.171 0.000 1.228 369 F CB -0.258 38.757 39.000 0.025 0.000 0.984 369 F HN -0.221 nan 8.300 nan 0.000 0.477 370 V N 0.578 120.641 119.914 0.248 0.000 2.255 370 V HA -0.354 3.765 4.120 -0.001 0.000 0.247 370 V C 2.754 178.911 176.094 0.105 0.000 1.051 370 V CA 2.009 64.398 62.300 0.149 0.000 1.018 370 V CB -1.666 30.238 31.823 0.136 0.000 0.641 370 V HN 0.498 nan 8.190 nan 0.000 0.445 371 A N -0.189 122.707 122.820 0.127 0.000 1.978 371 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 371 A C 2.264 179.846 177.584 -0.003 0.000 1.170 371 A CA 2.027 54.114 52.037 0.083 0.000 0.636 371 A CB -0.632 18.425 19.000 0.095 0.000 0.810 371 A HN 0.623 nan 8.150 nan 0.000 0.448 372 A N -2.084 120.691 122.820 -0.076 0.000 2.169 372 A HA 0.053 4.372 4.320 -0.001 0.000 0.212 372 A C 1.209 178.458 177.584 -0.558 0.000 1.153 372 A CA 0.557 52.426 52.037 -0.281 0.000 0.756 372 A CB -0.357 18.453 19.000 -0.317 0.000 0.813 372 A HN 0.629 nan 8.150 nan 0.000 0.471 373 H N -0.423 118.514 119.070 -0.221 0.000 2.505 373 H HA 0.424 4.980 4.556 -0.001 0.000 0.260 373 H C 0.267 175.574 175.328 -0.034 0.000 1.168 373 H CA 0.036 55.959 56.048 -0.209 0.000 0.945 373 H CB -0.056 29.415 29.762 -0.485 0.000 1.800 373 H HN 0.431 nan 8.280 nan 0.000 0.586 374 A N 0.922 123.783 122.820 0.068 0.000 2.488 374 A HA 0.036 4.355 4.320 -0.001 0.000 0.249 374 A C -0.159 177.547 177.584 0.203 0.000 1.083 374 A CA -0.367 51.760 52.037 0.151 0.000 0.768 374 A CB 0.190 19.259 19.000 0.115 0.000 1.017 374 A HN 0.527 nan 8.150 nan 0.000 0.496 375 W N 2.370 123.705 121.300 0.058 0.000 2.193 375 W HA 0.284 4.944 4.660 -0.000 0.000 0.338 375 W C 0.339 176.880 176.519 0.037 0.000 1.310 375 W CA 0.113 57.488 57.345 0.050 0.000 1.243 375 W CB 0.525 30.023 29.460 0.062 0.000 1.165 375 W HN 0.635 nan 8.180 nan 0.000 0.566 376 K N 4.363 124.523 120.400 -0.400 0.000 2.826 376 K HA 0.318 4.638 4.320 -0.001 0.000 0.206 376 K C 0.692 176.846 176.600 -0.742 0.000 1.116 376 K CA 0.356 56.354 56.287 -0.481 0.000 1.045 376 K CB 0.655 33.032 32.500 -0.205 0.000 0.758 376 K HN 0.817 nan 8.250 nan 0.000 0.465 377 G N 1.374 109.223 108.800 -1.585 0.000 2.218 377 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 377 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 377 G C -0.349 174.417 174.900 -0.223 0.000 0.994 377 G CA -0.421 44.044 45.100 -1.058 0.000 0.637 377 G HN 0.355 nan 8.290 nan 0.000 0.505 378 E N 2.595 122.787 120.200 -0.013 0.000 2.384 378 E HA 0.479 4.828 4.350 -0.001 0.000 0.266 378 E C -1.933 174.935 176.600 0.447 0.000 1.012 378 E CA -1.214 55.322 56.400 0.225 0.000 0.901 378 E CB 0.790 30.599 29.700 0.180 0.000 0.967 378 E HN 0.371 nan 8.360 nan 0.000 0.435 379 P HA 0.074 nan 4.420 nan 0.000 0.279 379 P C -0.268 177.124 177.300 0.155 0.000 1.252 379 P CA -0.403 62.826 63.100 0.215 0.000 0.811 379 P CB 1.370 33.157 31.700 0.146 0.000 1.035 380 A N 2.088 124.969 122.820 0.102 0.000 2.015 380 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 380 A C 1.211 178.835 177.584 0.067 0.000 1.163 380 A CA 1.192 53.271 52.037 0.071 0.000 0.646 380 A CB -0.744 18.275 19.000 0.033 0.000 0.806 380 A HN 0.549 nan 8.150 nan 0.000 0.448 381 I N 0.000 120.610 120.570 0.067 0.000 2.984 381 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 381 I CA 0.000 61.335 61.300 0.059 0.000 1.566 381 I CB 0.000 38.031 38.000 0.051 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494